N,8-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 527019
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O/c1-19-11-16-28(17-12-19)18-22-23(26-24-20(2)8-7-14-29(22)24)25(30)27(3)15-13-21-9-5-4-6-10-21/h4-10,14,19H,11-13,15-18H2,1-3H3
• InChIKey: KEHXMRHWJVIVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-[(4-methyl-1-piperidinyl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4962726
• LogD (pH = 7.4): 3.2614722
• Log P: 3.968731
• 摩尔折射率: 123.9558 cm^3
• 极化性: 46.7092 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.92
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6