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

• ChemBase编号: 601343
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(c(c(=O)cc(n1C)C)C(=O)NCCc1ncccc1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1C)C
• InChI: InChI=1S/C22H22FN3O2/c1-15-13-20(27)21(22(28)25-12-10-17-8-5-6-11-24-17)19(26(15)2)14-16-7-3-4-9-18(16)23/h3-9,11,13H,10,12,14H2,1-2H3,(H,25,28)
• InChIKey: ZABQAPXZXROSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-1,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(2-fluorobenzyl)-1,6-dimethyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.515203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6452382
• LogD (pH = 7.4): 2.6886504
• Log P: 2.6892352
• 摩尔折射率: 108.8108 cm^3
• 极化性: 40.140995 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.34
• LOG S: -4.74
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6