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

• ChemBase编号: 414167
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)OC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-19-8-7-14-29-22(18-28-16-12-21(31-3)13-17-28)23(26-24(19)29)25(30)27(2)15-11-20-9-5-4-6-10-20/h4-10,14,21H,11-13,15-18H2,1-3H3
• InChIKey: RSRNRJDNPYYAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58305013
• LogD (pH = 7.4): 2.296859
• Log P: 2.792532
• 摩尔折射率: 125.7407 cm^3
• 极化性: 47.389168 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6