3-{[2-(3-hydroxypropyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 568640
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C(CCCO)CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCCCC1CCCCN1Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C27H36N4O2/c1-21-10-8-17-31-24(20-30-16-7-6-13-23(30)14-9-19-32)25(28-26(21)31)27(33)29(2)18-15-22-11-4-3-5-12-22/h3-5,8,10-12,17,23,32H,6-7,9,13-16,18-20H2,1-2H3
• InChIKey: PIYZFFDZVRUDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-hydroxypropyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[2-(3-hydroxypropyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[2-(3-hydroxypropyl)-1-piperidinyl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.990831
• LogD (pH = 7.4): 2.7654762
• Log P: 3.6286993
• 摩尔折射率: 134.8797 cm^3
• 极化性: 51.00215 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.68
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 9