1-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 707718
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H30FN3O2/c1-3-27-14-10-20(16-22(27)28)23(29)25(2)17-19-8-12-26(13-9-19)11-7-18-5-4-6-21(24)15-18/h4-6,10,14-16,19H,3,7-9,11-13,17H2,1-2H3
• InChIKey: BMPNJGCKPHKNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6131302
• LogD (pH = 7.4): 1.1252207
• Log P: 2.3160524
• 摩尔折射率: 115.1585 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: 2.08
• LOG S: -3.89
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7