phenyl(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 334476
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(C(c2ccccc2)O)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)C(c1ccccc1)O)cccc2)N1CCCC1
• InChI: InChI=1S/C25H30N4O2/c30-24(19-8-2-1-3-9-19)20-11-16-27(17-12-20)18-21-23(25(31)28-13-6-7-14-28)26-22-10-4-5-15-29(21)22/h1-5,8-10,15,20,24,30H,6-7,11-14,16-18H2
• InChIKey: VBJBVUMHOBIPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: phenyl(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-yl)methanol
• 别名: phenyl(1-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08655187
• LogD (pH = 7.4): 1.7937465
• Log P: 2.273488
• 摩尔折射率: 123.2225 cm^3
• 极化性: 46.65933 Å^3
• 极化表面积: 61.08 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.42
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5