N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 631871
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(=O)cccc1)CC(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H25N3O2/c1-16-5-4-12-22(14-16)18-9-7-17(8-10-18)13-21-19(24)15-23-11-3-2-6-20(23)25/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,21,24)
• InChIKey: CMJJDCFBHFAOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.474511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8534483
• LogD (pH = 7.4): 2.1769361
• Log P: 2.1831107
• 摩尔折射率: 101.4003 cm^3
• 极化性: 37.721706 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.25
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5