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

• ChemBase编号: 350436
• 分子式: C24H28F3N3O4
• 平均质量: 479.4920296
• 单一同位素质量: 479.20319105
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F)C1CCCC1)CC
• InChI: InChI=1S/C24H28F3N3O4/c1-3-29(4-2)23(33)20-15-30(17-7-5-6-8-17)14-19(21(20)31)22(32)28-13-16-9-11-18(12-10-16)34-24(25,26)27/h9-12,14-15,17H,3-8,13H2,1-2H3,(H,28,32)
• InChIKey: YHQCAWGREKZYCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.112331
• LogD (pH = 7.4): 4.112331
• Log P: 4.1123314
• 摩尔折射率: 116.9875 cm^3
• 极化性: 45.1417 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.87
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6