1-cyclopentyl-4-oxo-N3-(propan-2-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 631394
• 分子式: C23H26F3N3O4
• 平均质量: 465.4654496
• 单一同位素质量: 465.18754099
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F)C1CCCC1)C
• InChI: InChI=1S/C23H26F3N3O4/c1-14(2)28-22(32)19-13-29(16-5-3-4-6-16)12-18(20(19)30)21(31)27-11-15-7-9-17(10-8-15)33-23(24,25)26/h7-10,12-14,16H,3-6,11H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: XFVWZWCHEMEYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-N3-(propan-2-yl)-N5-{[4-(trifluoromethoxy)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-isopropyl-4-oxo-N5-{[4-(trifluoromethoxy)phenyl]methyl}pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isopropyl-4-oxo-N'-[4-(trifluoromethoxy)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.629107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.948422
• LogD (pH = 7.4): 3.948422
• Log P: 3.9484222
• 摩尔折射率: 111.761 cm^3
• 极化性: 43.321747 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -7.58
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6