N-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 537432
• 分子式: C23H33ClN4O
• 平均质量: 416.98732
• 单一同位素质量: 416.23428938
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C1CCCCC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CN(C1CCCCC1)C)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H33ClN4O/c1-26(19-10-6-5-7-11-19)17-20-22(25-21-13-12-18(24)16-28(20)21)23(29)27-14-8-3-2-4-9-15-27/h12-13,16,19H,2-11,14-15,17H2,1H3
• InChIKey: FVMQOEHRIWAUSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3928057
• LogD (pH = 7.4): 3.0852542
• Log P: 4.447609
• 摩尔折射率: 120.0194 cm^3
• 极化性: 45.689934 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.96
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4