CAS 163765-44-4|CAS 147081-29-6|(3S)-3-Methylpiperazine, N1-BOC protected|tert-butyl (3R)-3-methylpiperazine-1-carboxylate|tert-butyl (3R)-3-methylpiperazine-1-carboxylate|(R)-1-Boc-3-Methylpiperazi...

基本信息

化学结构

分子式

C₁₀H₂₀N₂O₂

分子量

200.278

精确质量

200.15247789

电荷

InChI

InChI=1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m1/s1

InChIKey

FMLPQHJYUZTHQS-MRVPVSSYSA-N

Canonic Smiles

C[C@H]1NCCN(C1)C(=O)OC(C)(C)C

Isomeric Smiles

N1(C[C@H](NCC1)C)C(=O)OC(C)(C)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

-1.373739

LogD (pH = 7.4)

0.3512375

Log P

0.9709613

摩尔折射率

54.8627

极化性

21.854008

极化表面积

41.57

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

别名

(3S)-3-Methylpiperazine, N1-BOC protected(R)-1-Boc-3-Methylpiperazinetert-Butyl (R)-3-methyl-1-piperazinecarboxylate(R)-1-Boc-3-methylpiperazine(R)-1-Boc-3-甲基哌嗪(R)-3-甲基-哌嗪羧酸叔丁酯tert-butyl (3R)-3-methylpiperazine-1-carboxylate(R)-(+)-1-Boc-3-methylpiperazineR-(+)-1-Boc-3-甲基哌嗪

IUPAC标准名

tert-butyl (3R)-3-methylpiperazine-1-carboxylate

IUPAC传统名

tert-butyl (3R)-3-methylpiperazine-1-carboxylate

名称和标识

数据登录号

MDL号

MFCD02683205MFCD02683204

CAS号

163765-44-4147081-29-6

PubChem CID

2756811