CAS 214834-18-1|1-(tert-Butoxycarbonyl)piperidine-4-thiocarboxamide|tert-Butyl 4-carbamothioylpiperidine-1-carboxylate|tert-butyl 4-carbamothioylpiperidine-1-carboxylate|4-Carbamothioylpiperidine, N...

基本信息

化学结构

分子式

C₁₁H₂₀N₂O₂S

分子量

244.3537

精确质量

244.12454889

电荷

InChI

InChI=1S/C11H20N2O2S/c1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16/h8H,4-7H2,1-3H3,(H2,12,16)

InChIKey

SCGQNJHAAYUQOO-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)C(=S)N)OC(C)(C)C

Isomeric Smiles

N1(CCC(CC1)C(=S)N)C(=O)OC(C)(C)C

计算属性

JChem

Acid pKa

12.644218

质子受体

质子供体

LogD (pH = 5.5)

1.2463522

LogD (pH = 7.4)

1.2463545

Log P

1.2463522

摩尔折射率

67.8835

极化性

26.731602

极化表面积

55.56

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

别名

1-(tert-Butoxycarbonyl)-4-carbamothioylpiperidinetert-Butyl 4-carbamothioylpiperidine-1-carboxylate4-Carbamothioylpiperidine, N1-BOC protected 97%1-(tert-Butoxycarbonyl)piperidine-4-thiocarboxamide1-tert-Butoxycarbonylpiperidine-4-carbothioamidetert-butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate

IUPAC标准名

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

IUPAC传统名

tert-butyl 4-carbamothioylpiperidine-1-carboxylate

名称和标识

数据登录号

CAS号

214834-18-1

MDL号

MFCD02180954

PubChem SID

162033464