N-{[1-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 496481
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C21H24FN3O3/c1-14-5-10-18(20(27)24(14)2)21(28)25-11-3-4-15(13-25)12-23-19(26)16-6-8-17(22)9-7-16/h5-10,15H,3-4,11-13H2,1-2H3,(H,23,26)
• InChIKey: COZSHZLJXXBIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[1-(1,6-dimethyl-2-oxopyridine-3-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-({1-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1993203
• LogD (pH = 7.4): 1.1993215
• Log P: 1.1993215
• 摩尔折射率: 106.8827 cm^3
• 极化性: 39.123405 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.34
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4