CAS 20153-98-4|ASTA C 4898|Cormelian|N,N′-bis(3-[3,4,5-Trimethoxybenzoyloxy]propyl)homopiperazine dihydrochloride|Dilazep dihydrochloride|dilazep dihydrochloride|3-{4-[3-(3,4,5-trimethoxybenzoyloxy...

基本信息

化学结构

分子式

C₃₁H₄₆Cl₂N₂O₁₀

分子量

677.61034

精确质量

676.25295104

电荷

InChI

InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H

InChIKey

VILIWRRWAWKXRW-UHFFFAOYSA-N

Canonic Smiles

COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC.Cl.Cl

Isomeric Smiles

COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(c(c(c1)OC)OC)OC.Cl.Cl

计算属性

JChem

LogD (pH = 7.4)

1.14

LogD (pH = 5.5)

-0.47

Log P

2.88

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

9.14

极化表面积

114.46

极化性

65.49

摩尔折射率

161.64

LOG S

-3.17

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

ASTA C 4898N,N′-bis(3-[3,4,5-Trimethoxybenzoyloxy]propyl)homopiperazine dihydrochlorideCormelianDilazep dihydrochloride(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)--hydrogen chloride (1/2)K-285dilazep dihydrochloride1,4-bis{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepane-1,4-diium dichlorideAS 05dilazep 2HCl1,4-bis[3-(3,4,5-trimethoxybenzoyloxy)propyl]homopiperazine dihydrochlorideN,N'-bis(3-[3,4,5-trimethoxybenzoyloxy]propyl)homopiperazine dihydrochlorideASTA C1,4-bis{3-[(3,4,5-trimethoxybenzoyl)oxy]propyl}-1,4-diazepanediium dichlorideASTA C 4898

IUPAC传统名

dilazep dihydrochloride

IUPAC标准名

3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate dihydrochloride

商标名

CormelianCoratolineLabitanComelianCornelian

名称和标识

数据登录号

化合物性质

药理学性质

化合物信息

ID:133969