1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)piperazine

• ChemBase编号: 505432
• 分子式: C17H22ClN5S
• 平均质量: 363.90808
• 单一同位素质量: 363.12844441
• SMILES: n1c(sc(c1Cl)CN1CCN(c2cnccc2)CC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCN(CC1)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C17H22ClN5S/c18-16-15(24-17(20-16)23-6-1-2-7-23)13-21-8-10-22(11-9-21)14-4-3-5-19-12-14/h3-5,12H,1-2,6-11,13H2
• InChIKey: HZGFFHOSGHBOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-(pyridin-3-yl)piperazine
• 别名: 1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1279228
• LogD (pH = 7.4): 3.2023523
• Log P: 3.2487552
• 摩尔折射率: 101.2939 cm^3
• 极化性: 37.68205 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.01
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4