6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 440827
• 分子式: C22H26F3N3O2
• 平均质量: 421.4559496
• 单一同位素质量: 421.19771175
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCCCC1)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C1CCCCC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O2/c1-28(18-8-3-2-4-9-18)14-17-10-11-19(21(30)27-17)20(29)26-13-15-6-5-7-16(12-15)22(23,24)25/h5-7,10-12,18H,2-4,8-9,13-14H2,1H3,(H,26,29)(H,27,30)
• InChIKey: SVDHOVGSRRGDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.217063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16073963
• LogD (pH = 7.4): 1.8114643
• Log P: 3.0480628
• 摩尔折射率: 111.5286 cm^3
• 极化性: 40.97201 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.44
• LOG S: -6.02
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6