{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(3-fluorophenyl)ethyl]amine

• ChemBase编号: 421523
• 分子式: C24H28ClFN4O
• 平均质量: 442.9567232
• 单一同位素质量: 442.19356744
• SMILES: c1(nc2n(c1CNCCc1cc(F)ccc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCc1cccc(c1)F)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H28ClFN4O/c25-19-9-10-22-28-23(24(31)29-13-4-2-1-3-5-14-29)21(30(22)17-19)16-27-12-11-18-7-6-8-20(26)15-18/h6-10,15,17,27H,1-5,11-14,16H2
• InChIKey: HBNBSPXWIKVJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(3-fluorophenyl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(3-fluorophenyl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(3-fluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.500025
• LogD (pH = 7.4): 3.1032133
• Log P: 4.4211264
• 摩尔折射率: 123.2945 cm^3
• 极化性: 46.396152 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.82
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6