CAS 936250-21-4|tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate|2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester|tert-butyl 4-...

基本信息

化学结构

分子式

C₂₀H₃₂BN₃O₄

分子量

389.29678

精确质量

389.24858692

电荷

InChI

InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3

InChIKey

NQBNJXYYAKBREJ-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCN(CC1)c1nccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C

Isomeric Smiles

n1ccc(cc1N1CCN(CC1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

4.106903

LogD (pH = 7.4)

4.1151934

Log P

4.1153

摩尔折射率

104.0488

极化性

41.999786

极化表面积

64.13

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-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

别名

2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-(4,4,5,5-tetramethyl,1,3,2-dioxaborolan-2-yl)pyridine2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]pyridine-4-boronic acid, pinacol ester

IUPAC传统名

tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

名称和标识

数据登录号

CAS号

PubChem CID

PubChem SID

MDL号