6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 749032
• 分子式: C26H23F4N3O2
• 平均质量: 485.4733328
• 单一同位素质量: 485.17263987
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H23F4N3O2/c27-21-6-4-18(5-7-21)19-10-12-33(13-11-19)16-22-8-9-23(25(35)32-22)24(34)31-15-17-2-1-3-20(14-17)26(28,29)30/h1-10,14H,11-13,15-16H2,(H,31,34)(H,32,35)
• InChIKey: LLLHGPBQTLHHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0017247
• LogD (pH = 7.4): 3.539695
• Log P: 3.7900217
• 摩尔折射率: 128.2124 cm^3
• 极化性: 46.38937 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: 4.05
• LOG S: -7.69
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6