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

• ChemBase编号: 326774
• 分子式: C21H20F3N3O2S
• 平均质量: 435.4626096
• 单一同位素质量: 435.12283256
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1cscc1)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)Cc1cscc1
• InChI: InChI=1S/C21H20F3N3O2S/c1-27(11-15-7-8-30-13-15)12-17-5-6-18(20(29)26-17)19(28)25-10-14-3-2-4-16(9-14)21(22,23)24/h2-9,13H,10-12H2,1H3,(H,25,28)(H,26,29)
• InChIKey: AIWVUCPKLKOCOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.168182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2658188
• LogD (pH = 7.4): 2.7686374
• Log P: 2.9919844
• 摩尔折射率: 112.2328 cm^3
• 极化性: 40.794487 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.8
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7