tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate|tert-Butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)-amino]piperidine-1-carboxylate|tert-butyl 4-[(4-fluoro-5-methyl-2-nitrop...

基本信息

化学结构

分子式

C₁₇H₂₄FN₃O₄

分子量

353.3885632

精确质量

353.17508448

电荷

InChI

InChI=1S/C17H24FN3O4/c1-11-9-14(15(21(23)24)10-13(11)18)19-12-5-7-20(8-6-12)16(22)25-17(2,3)4/h9-10,12,19H,5-8H2,1-4H3

InChIKey

AYCCCHHJWYDDMN-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)Nc1cc(C)c(cc1[N+](=O)[O-])F)OC(C)(C)C

Isomeric Smiles

c1([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(c(c1)F)C

计算属性

JChem

Acid pKa

13.155948

质子受体

质子供体

LogD (pH = 5.5)

3.6190827

LogD (pH = 7.4)

3.6190827

Log P

3.6190827

摩尔折射率

93.9856

极化性

34.45964

极化表面积

87.39

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标准名

tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

别名

tert-Butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)-amino]piperidine-1-carboxylate4-[(4-Fluoro-5-methyl-2-nitrophenyl)amino]piperidine, N1-BOC protected 95+%tert-Butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylatetert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

IUPAC传统名

tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

名称和标识

数据登录号

MDL号

MFCD17167312

PubChem CID

51072029

PubChem SID

162058229

数据登录号

化合物性质