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

• ChemBase编号: 830288
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-24-16-19(7-8-21(24)27)22(28)25(2)15-17-9-12-26(13-10-17)14-11-18-5-3-4-6-20(18)23/h3-8,16-17H,9-15H2,1-2H3
• InChIKey: GGWDBRUBVJTPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethyl-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): -0.9533524
• LogD (pH = 7.4): 0.78934944
• Log P: 1.9592445
• 摩尔折射率: 110.4099 cm^3
• 极化性: 41.3782 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.33
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6