N-benzyl-3-{[3-(methoxymethyl)piperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 702939
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(COC)CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COCC1CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-26(15-19-9-4-3-5-10-19)24(29)23-21(28-14-7-6-12-22(28)25-23)17-27-13-8-11-20(16-27)18-30-2/h3-7,9-10,12,14,20H,8,11,13,15-18H2,1-2H3
• InChIKey: CXOFCHQFQCOMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[3-(methoxymethyl)piperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[3-(methoxymethyl)piperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[3-(methoxymethyl)-1-piperidinyl]methyl}-N-methylimidazo[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): -0.11386433
• LogD (pH = 7.4): 1.6601957
• Log P: 2.4926066
• 摩尔折射率: 120.6637 cm^3
• 极化性: 45.62226 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: 2.34
• LOG S: -3.22
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6