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

• ChemBase编号: 554141
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1C(CO)CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OCC1CCCCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-25(15-18-9-3-2-4-10-18)23(29)22-20(27-14-8-6-12-21(27)24-22)16-26-13-7-5-11-19(26)17-28/h2-4,6,8-10,12,14,19,28H,5,7,11,13,15-17H2,1H3
• InChIKey: VFPDDSGJMLQMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06859091
• LogD (pH = 7.4): 1.7739111
• Log P: 2.2492943
• 摩尔折射率: 115.5735 cm^3
• 极化性: 43.7066 Å^3
• 极化表面积: 61.08 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.92
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6