N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide

• ChemBase编号: 492535
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C25H30N4O4/c1-32-20-10-9-19(22(14-20)33-2)15-26-24(30)11-8-18-6-5-13-29(16-18)25(31)21-17-28-12-4-3-7-23(28)27-21/h3-4,7,9-10,12,14,17-18H,5-6,8,11,13,15-16H2,1-2H3,(H,26,30)
• InChIKey: RIKOEFZMFAWQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.17935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0490022
• LogD (pH = 7.4): 2.053434
• Log P: 2.0534906
• 摩尔折射率: 126.1751 cm^3
• 极化性: 47.822884 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.32
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6