CAS 4644-61-5|ethyl 4-oxopiperidine-3-carboxylate hydrochloride|ethyl 4-oxopiperidine-3-carboxylate hydrochloride|3-CARBETHOXY-4-PIPERIDONE HYDROCHLORIDE|Ethyl 4-piperidone-3-carboxylate hydrochlori...

基本信息

化学结构

分子式

C₈H₁₄ClNO₃

分子量

207.65466

精确质量

207.06622099

电荷

InChI

InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H

InChIKey

RTYXWLMQWSFXNI-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)C1CNCCC1=O.Cl

Isomeric Smiles

N1CC(C(=O)CC1)C(=O)OCC.Cl

计算属性

JChem

Acid pKa

10.121007

质子受体

质子供体

LogD (pH = 5.5)

-1.5515625

LogD (pH = 7.4)

-0.15500037

Log P

0.027465742

摩尔折射率

42.9782

极化性

17.146952

极化表面积

55.4

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC传统名

ethyl 4-oxopiperidine-3-carboxylate hydrochloride

IUPAC标准名

ethyl 4-oxopiperidine-3-carboxylate hydrochloride

别名

3-CARBETHOXY-4-PIPERIDONE HYDROCHLORIDEEthyl 4-piperidone-3-carboxylate hydrochloride4-哌啶酮-3-甲酸乙酯.盐酸盐Ethyl 4-piperidone-3-carboxylate hydrochloride3-Carboethoxy-4-piperidone hydrochlorideEthyl 4-oxo-piperidine-3-carboxylate hydrochloride4-Oxo-piperidine-3-carboxylic acid ethyl ester hydrochloride

名称和标识

数据登录号

CAS号

MDL号

EC号

Beilstein号

PubChem SID