N-benzyl-3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 642419
• 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)CN1CC(O)(CCC1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCC(C1)(C)O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-23(29)12-8-13-26(17-23)16-19-21(24-20-11-6-7-14-27(19)20)22(28)25(2)15-18-9-4-3-5-10-18/h3-7,9-11,14,29H,8,12-13,15-17H2,1-2H3
• InChIKey: SRXTVALAGWMVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16217345
• LogD (pH = 7.4): 1.5615803
• Log P: 2.0853024
• 摩尔折射率: 115.6107 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.29
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5