CAS 153439-40-8|2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride|fexofenadine hydrochloride|2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)p...

基本信息

化学结构

分子式

C₃₂H₄₀ClNO₄

分子量

538.1173

精确质量

537.26458645

电荷

InChI

InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H

InChIKey

RRJFVPUCXDGFJB-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C.Cl

Isomeric Smiles

C(=O)(C(C)(C)c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)O.Cl

计算属性

Enamine提供

CLogP

1.96

质子供体

极化表面积

81.00

可自由旋转的化学键

JChem

极化表面积

81.00

质子供体

质子受体

可自由旋转的化学键

里宾斯基五规则

false

Log P

2.94

LogD (pH = 5.5)

2.93

LogD (pH = 7.4)

2.93

Acid pKa

4.04

摩尔折射率

147.98

极化性

57.67

LOG S

-4.44

数据来源

名称和标识

别名

2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid hydrochlorideFexofenadine HClFexofenidine hydrochlorideTerfenidine carboxylate hydrochlorideFexofenadine hydrochlorideMDL 16455 hydrochloride2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochlorideVivafeksTelfast4-[1-Hydroxy-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]butyl]-α,α-dimethylbenzeneacetic Acid HydrochlorideAlernexFexadyneCarboxyterfenadine HydrochlorideFexofenadine HydrochlorideTerfenadinecarboxylate HydrochlorideAllegraFeksineMDL 16455AFexofenTelfast BDFexo

IUPAC传统名

fexofenadine hydrochloride

IUPAC标准名

2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride

API名称

Fexofenadine hydrochloride

名称和标识

数据登录号

PubChem SID

16203622924278447

MDL号

MFCD00865710