N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 865112
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C24H24FN3O2/c25-21-11-5-4-9-18(21)15-28-14-6-10-19(16-28)26-23(29)20-12-13-22(27-24(20)30)17-7-2-1-3-8-17/h1-5,7-9,11-13,19H,6,10,14-16H2,(H,26,29)(H,27,30)
• InChIKey: MIOZOWGDCCPHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.110708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87573045
• LogD (pH = 7.4): 2.4173775
• Log P: 2.6701272
• 摩尔折射率: 116.5809 cm^3
• 极化性: 43.741196 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.55
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5