CAS 50679-08-8|terfenadine|Terfenadine|1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol|Terfenadine|α-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidin...

基本信息

化学结构

分子式

C₃₂H₄₁NO₂

分子量

471.67344

精确质量

471.31372956

电荷

InChI

InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

InChIKey

GUGOEEXESWIERI-UHFFFAOYSA-N

Canonic Smiles

OC(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O

Isomeric Smiles

OC(C1CCN(CC1)CCCC(O)c1ccc(C(C)(C)C)cc1)(c1ccccc1)c1ccccc1

计算属性

JChem

Acid pKa

13.197068

质子受体

质子供体

LogD (pH = 5.5)

3.2679386

LogD (pH = 7.4)

4.8515763

Log P

6.4791093

摩尔折射率

146.2674

极化性

57.32755

极化表面积

43.7

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

5.89

LOG S

-6.01

溶解度

4.58e-04 g/l

数据来源

名称和标识

IUPAC传统名

terfenadine

别名

TerfenadineTerfenadineα-[4-(1,1-Dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanolTernadin(±)-Terfenadineα-[4-(1,1-Dmethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanolα-(p-tert-Butylphenyl)-4-(α-hydroxy-α-phenylbenzyl)-1-piperidinebutanolMDL 9918HistadinCyaterNSC 665802Allerplus

IUPAC标准名

1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol

商标名

TeldanexCyaterTerdinAldabanTerfexTriludanSeldaneTeldaneAllerplus

名称和标识

数据登录号

CAS号

50679-08-8

PubChem CID

5405

PubChem SID

4650700716096368924277779