N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 327525
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H32FN3O2/c1-4-28(24(30)22-13-17(2)18(3)26-23(22)29)16-20-8-6-11-27(15-20)12-10-19-7-5-9-21(25)14-19/h5,7,9,13-14,20H,4,6,8,10-12,15-16H2,1-3H3,(H,26,29)
• InChIKey: RUNLLPALOFGWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.00457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2617698
• LogD (pH = 7.4): 1.4560939
• Log P: 2.7315564
• 摩尔折射率: 120.3392 cm^3
• 极化性: 45.05542 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.89
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6