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

• ChemBase编号: 364031
• 分子式: C17H27ClN4S
• 平均质量: 354.94108
• 单一同位素质量: 354.16449556
• SMILES: n1c(sc(c1Cl)CN1CC(N2CCCC2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)N1CCCC1)N1CCCC1
• InChI: InChI=1S/C17H27ClN4S/c18-16-15(23-17(19-16)22-10-3-4-11-22)13-20-7-5-6-14(12-20)21-8-1-2-9-21/h14H,1-13H2
• InChIKey: UCEGVFRRAQHWND-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}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25798336
• LogD (pH = 7.4): 1.7052559
• Log P: 3.6181946
• 摩尔折射率: 99.6735 cm^3
• 极化性: 37.839493 Å^3
• 极化表面积: 22.61 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: 3.67
• LOG S: -2.62
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4