tert-butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate|tert-Butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate|tert-butyl 4-(4-methyl-5...

基本信息

化学结构

分子式

C₁₃H₂₂N₄O₂S

分子量

298.40438

精确质量

298.14634696

电荷

InChI

InChI=1S/C13H22N4O2S/c1-13(2,3)19-12(18)17-7-5-9(6-8-17)10-14-15-11(20)16(10)4/h9H,5-8H2,1-4H3,(H,15,20)

InChIKey

NKFMQMVGMYAMBF-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCC(CC1)c1nnc(n1C)S)OC(C)(C)C

Isomeric Smiles

n1(c(nnc1S)C1CCN(C(=O)OC(C)(C)C)CC1)C

计算属性

JChem

Acid pKa

7.609813

质子受体

质子供体

LogD (pH = 5.5)

1.4019966

LogD (pH = 7.4)

1.2065458

Log P

1.4052931

摩尔折射率

81.4762

极化性

30.72066

极化表面积

60.25

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-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

别名

tert-Butyl 4-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate4-[4-Methyl-5-thio-4H-1,2,4-triazol-3-yl]piperidine, N-BOC protectedtert-Butyl 4-(4-methyl-5-sulphanyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxylate

IUPAC传统名

tert-butyl 4-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

名称和标识

数据登录号

MDL号

MFCD09607927

PubChem SID

162047597

PubChem CID

24213812

数据登录号