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

• ChemBase编号: 607039
• 分子式: C24H24F3N3O2
• 平均质量: 443.4614696
• 单一同位素质量: 443.18206168
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCc1ccccc1)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C24H24F3N3O2/c1-30(13-12-17-6-3-2-4-7-17)16-20-10-11-21(23(32)29-20)22(31)28-15-18-8-5-9-19(14-18)24(25,26)27/h2-11,14H,12-13,15-16H2,1H3,(H,28,31)(H,29,32)
• InChIKey: FYFVPHAYBLEVHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.185865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7126996
• LogD (pH = 7.4): 2.4766953
• Log P: 3.3747394
• 摩尔折射率: 119.882 cm^3
• 极化性: 43.806835 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -6.55
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 8