CAS 91599-74-5|CAS 129262-07-3|benidipine hydrochloride|3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride|Benidipine hydr...

基本信息

化学结构

分子式

C₂₈H₃₂ClN₃O₆

分子量

542.02318

精确质量

541.19796344

电荷

InChI

InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1

InChIKey

KILKDKRQBYMKQX-MIPPOABVSA-N

Canonic Smiles

COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)O[C@@H]1CCCN(C1)Cc1ccccc1)C.Cl

Isomeric Smiles

c1([C@H]2C(=C(NC(=C2C(=O)OC)C)C)C(=O)O[C@@H]2CCCN(C2)Cc2ccccc2)cc(ccc1)[N+](=O)[O-].Cl

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

1.1523023

LogD (pH = 7.4)

3.1822286

Log P

4.0241766

摩尔折射率

142.0076

极化性

53.505726

极化表面积

113.69

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

benidipine hydrochloride benidipino hydrochloride

IUPAC标准名

3-(3R)-1-benzylpiperidin-3-yl 5-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

别名

Benidipine hydrochloridehydrochloride (1:1)Benidipine hydrochlorideKW-30493-methyl 5-[(3R)-1-(phenylmethyl)-3-piperidinyl] ester1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-(4R)-rel-3,5-Pyridinedicarboxylic acidKW 3049rac Benidipine Hydrochloride (+/-)-Benidipine Hydrochloride(4R)-rel-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-[-1-(Phenylmethyl)-3-piperidinyl] Ester HydrochlorideConiel(-)-α-Benidipine Hydrochloride(4R)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-[(3R)-1-(Phenylmethyl)-3-piperidinyl] Ester MonohydrochlorideR-(R*,R*)]- 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Methyl 1-(Phenylmethyl)-3-piperidinyl Ester Hydrochloride(R,R)-KW 3049

名称和标识

数据登录号

CAS号

91599-74-5129262-07-3

PubChem CID

656667

PubChem SID

162038149

数据登录号

化合物性质

产品相关信息

成盐信息

hydrochloride

Empirical Formula (Hill Notation)

C28H31N3O6·HCl

纯度

≥98% (HPLC)

质检报告

下载链接

药理学性质

作用靶点

calcium channel

安全信息

-20°C

-20°C Freezer

US7975657

2-8°C

急性毒性（口服，皮肤接触，吸入），类别1,2,3

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Selleck Chemicals

S2017

Research Area: cancer
Biological Activity:
Benidipine hydrochloride is a hydrochloride salt form of benidipine which is a dihydropyridine calcium channel blocker. [1] Benidipine hydrochloride is used for the treatment of high blood pressure (hypertension). Benidipine hydrochloride reveals a wide range of activities in vitro and in vivo. Benidipine hydrochloride inhibits L-, N- and T-type Ca2+ channels. Benidipine hydrochloride also prevents aldosterone- induced mineralocorticoid receptor activation. Benidipine hydrochloride exhibits cardioprotective and antiartherosclerotic effects. [2]References on Benidipine HCl[1] http://en.wikipedia.org/wiki/Benidipine, , [2] Eur J Pharmacol., 2010, 635(1-3):49-55

Sigma Aldrich

B6813

Biochem/physiol Actions
Calcium Channel Blocker

TRC

B157490

The R-enantiomer of Benidipine (B157500). A dihydropyridine calcium channel blocker. Antihypertensive.

B157500

A dihydropyridine calcium channel blocker. Antihypertensive.

描述信息

参考文献

PubChem文献

数据源提供