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

• ChemBase编号: 458417
• 分子式: C24H28F3N3O3
• 平均质量: 463.4926296
• 单一同位素质量: 463.20827643
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)C(F)(F)F)C1CCCC1)CC
• InChI: InChI=1S/C24H28F3N3O3/c1-3-29(4-2)23(33)20-15-30(18-10-5-6-11-18)14-19(21(20)31)22(32)28-13-16-8-7-9-17(12-16)24(25,26)27/h7-9,12,14-15,18H,3-6,10-11,13H2,1-2H3,(H,28,32)
• InChIKey: LONNXZKCVLAPPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7966585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5590677
• LogD (pH = 7.4): 3.559068
• Log P: 3.5590682
• 摩尔折射率: 119.8909 cm^3
• 极化性: 44.39083 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.4
• LOG S: -7.21
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5