{1-[2-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase编号: 430396
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nc2n(c1CNCCN1C(CO)CCCC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: OCC1CCCCN1CCNCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N5O2/c27-16-17-7-1-3-10-24(17)14-9-22-15-18-20(21(28)25-11-5-6-12-25)23-19-8-2-4-13-26(18)19/h2,4,8,13,17,22,27H,1,3,5-7,9-12,14-16H2
• InChIKey: ACIMOWBZFZRINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• 别名: {1-[2-({[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.112638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0187573
• LogD (pH = 7.4): -0.7200362
• Log P: 0.56621534
• 摩尔折射率: 111.2263 cm^3
• 极化性: 42.281635 Å^3
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.3
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 7