CAS 496786-98-2|4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl -piperazine-1-carboxylic acid tert-butyl ester|tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carbo...

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)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3

InChIKey

JWUBVPJWWYYRLJ-UHFFFAOYSA-N

Canonic Smiles

O=C(N1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C

Isomeric Smiles

c1(cnc(cc1)N1CCN(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)

3.933003

LogD (pH = 7.4)

4.112435

Log P

4.1153

摩尔折射率

104.0488

极化性

41.998352

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

名称和标识

别名

4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl -piperazine-1-carboxylic acid tert-butyl ester4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)-1-Boc-piperazine6-(4-叔丁氧羰基哌嗪-1-基)吡啶-3-硼酸频哪醇酯4-(5-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)哌啶-2-基]哌嗪-1-羧酸叔丁酯6-(4-Boc-piperazin-1-yl)pyridine-3-boronic acid pinacol estertert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrahydro-1(2H)-pyrazinecarboxylate4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl estertert-Butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylateTERT-BUTYL 4-[5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL]PIPERAZINE-1-CARBOXYLATE6-[4-(tert-Butoxycarbonyl)piperazin-1-yl]pyridine-3-boronic acid, pinacol ester 97%6-(4-Boc-1-piperazinyl)pyridine-3-boronic acid pinacol estertert-Butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazine-1-carboxylate6-(4-Boc-1-哌嗪基)吡啶-3-硼酸频哪醇酯

IUPAC传统名

tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

IUPAC标准名

tert-butyl 4-[5-(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

496786-98-2

MDL号

MFCD04039875

PubChem SID

24884030160979566