{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[1-(4-fluorophenyl)ethyl]amine

• ChemBase编号: 361105
• 分子式: C24H28ClFN4O
• 平均质量: 442.9567232
• 单一同位素质量: 442.19356744
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CNC(c1ccc(cc1)F)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNC(c1ccc(cc1)F)C)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H28ClFN4O/c1-17(18-7-10-20(26)11-8-18)27-15-21-23(28-22-12-9-19(25)16-30(21)22)24(31)29-13-5-3-2-4-6-14-29/h7-12,16-17,27H,2-6,13-15H2,1H3
• InChIKey: MDJHANWEZJYRDN-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}[1-(4-fluorophenyl)ethyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[1-(4-fluorophenyl)ethyl]amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1-(4-fluorophenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1756825
• LogD (pH = 7.4): 3.9043787
• Log P: 4.5490403
• 摩尔折射率: 122.9583 cm^3
• 极化性: 46.46828 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.61
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5