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

• ChemBase编号: 481429
• 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)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(cc1)OC(F)(F)F)C1CCCC1)C
• InChI: InChI=1S/C24H28F3N3O4/c1-3-15(2)29-23(33)20-14-30(17-6-4-5-7-17)13-19(21(20)31)22(32)28-12-16-8-10-18(11-9-16)34-24(25,26)27/h8-11,13-15,17H,3-7,12H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: UWLVWXSEGFSHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.680381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4709444
• LogD (pH = 7.4): 4.4709444
• Log P: 4.4709444
• 摩尔折射率: 116.285 cm^3
• 极化性: 45.1417 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.16
• LOG S: -7.98
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7