N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 859753
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O2/c1-15-6-7-19-22-18(14-24(19)11-15)20(25)21-10-16-4-2-8-23(12-16)13-17-5-3-9-26-17/h3,5-7,9,11,14,16H,2,4,8,10,12-13H2,1H3,(H,21,25)
• InChIKey: OKMUJKDFFOGVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[1-(2-furylmethyl)-3-piperidinyl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.673332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6608786
• LogD (pH = 7.4): 1.1183243
• Log P: 2.0468209
• 摩尔折射率: 101.7545 cm^3
• 极化性: 38.037556 Å^3
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.72
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 5