N-cyclohexyl-N-[(4-fluorophenyl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 687332
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c(=O)n(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cccn(c1=O)C)C1CCCCC1
• InChI: InChI=1S/C20H23FN2O2/c1-22-13-5-8-18(19(22)24)20(25)23(17-6-3-2-4-7-17)14-15-9-11-16(21)12-10-15/h5,8-13,17H,2-4,6-7,14H2,1H3
• InChIKey: PUQLJNRECLKLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-cyclohexyl-N-(4-fluorobenzyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.134635
• LogD (pH = 7.4): 3.1346362
• Log P: 3.1346362
• 摩尔折射率: 96.4751 cm^3
• 极化性: 36.24453 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.93
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4