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

• ChemBase编号: 351329
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cn(c(=O)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O2/c1-3-27(23(29)20-9-10-22(28)25(2)17-20)16-19-7-5-12-26(15-19)13-11-18-6-4-8-21(24)14-18/h4,6,8-10,14,17,19H,3,5,7,11-13,15-16H2,1-2H3
• InChIKey: IEHUZKGKNWWGRW-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)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6357776
• LogD (pH = 7.4): 1.0821553
• Log P: 2.3576093
• 摩尔折射率: 115.0597 cm^3
• 极化性: 43.215847 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.04
• LOG S: -3.85
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7