ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate|Ethyl 4-{2-hydroxy-2-[4-(methylsulphonyl)phenyl]ethyl}piperazine-1-carboxylate|ethyl 4-[2-hydroxy-2-(4-methanesulfonylphe...

基本信息

化学结构

分子式

C₁₆H₂₄N₂O₅S

分子量

356.43716

精确质量

356.14059288

电荷

InChI

InChI=1S/C16H24N2O5S/c1-3-23-16(20)18-10-8-17(9-11-18)12-15(19)13-4-6-14(7-5-13)24(2,21)22/h4-7,15,19H,3,8-12H2,1-2H3

InChIKey

KLGYENIHJOWWRV-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)N1CCN(CC1)CC(c1ccc(cc1)S(=O)(=O)C)O

Isomeric Smiles

S(=O)(=O)(c1ccc(C(CN2CCN(C(=O)OCC)CC2)O)cc1)C

计算属性

JChem

Acid pKa

13.939082

质子受体

质子供体

LogD (pH = 5.5)

0.081511594

LogD (pH = 7.4)

0.17342193

Log P

0.17472918

摩尔折射率

91.2603

极化性

36.24947

极化表面积

87.15

可自由旋转的化学键

里宾斯基五规则

true

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

ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate

别名

Ethyl 4-{2-hydroxy-2-[4-(methylsulphonyl)phenyl]ethyl}piperazine-1-carboxylateEthyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]-ethyl}tetrahydro-1(2H)-pyrazinecarboxylateethyl 4-{2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC标准名

ethyl 4-[2-hydroxy-2-(4-methanesulfonylphenyl)ethyl]piperazine-1-carboxylate

名称和标识

数据登录号

MDL号

MFCD08689707

PubChem CID

18526140

PubChem SID

162048439

数据登录号