[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine|N1-[(diphenylphosphoryl)(3,4,5-trimetho...

基本信息

化学结构

分子式

C₅₄H₆₆N₄O₈P₂

分子量

961.071362

精确质量

960.43558835

电荷

InChI

InChI=1S/C54H66N4O8P2/c1-61-47-37-41(38-48(62-2)51(47)65-5)53(67(59,43-21-11-7-12-22-43)44-23-13-8-14-24-44)55-29-19-31-57-33-35-58(36-34-57)32-20-30-56-54(42-39-49(63-3)52(66-6)50(40-42)64-4)68(60,45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,37-40,53-56H,19-20,29-36H2,1-6H3

InChIKey

CSTXFNQWMAWLCX-UHFFFAOYSA-N

Canonic Smiles

COc1cc(cc(c1OC)OC)C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCN(CC1)CCCNC(P(=O)(c1ccccc1)c1ccccc1)c1cc(OC)c(c(c1)OC)OC

Isomeric Smiles

P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(c(c(c1)OC)OC)OC)NCCCN1CCN(CC1)CCCNC(c1cc(c(c(c1)OC)OC)OC)P(=O)(c1ccccc1)c1ccccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.4323237

LogD (pH = 7.4)

6.189562

Log P

7.8378

摩尔折射率

271.5226

极化性

107.71627

极化表面积

120.06

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

[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine

别名

N1-[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]-3-[4-(3-{[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazino]propan-1-amine

IUPAC标准名

[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine

名称和标识

数据登录号

MDL号

MFCD00118303

PubChem SID

162067959

PubChem CID

2776648

数据登录号

化合物性质

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