1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 558161
• 分子式: C25H28F3N3O3
• 平均质量: 475.5033296
• 单一同位素质量: 475.20827643
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O3/c26-25(27,28)18-8-6-7-17(13-18)14-29-23(33)20-15-31(19-9-2-3-10-19)16-21(22(20)32)24(34)30-11-4-1-5-12-30/h6-8,13,15-16,19H,1-5,9-12,14H2,(H,29,33)
• InChIKey: ZTUQYHRDMQGHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• 别名: 1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[3-(trifluoromethyl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.779588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6958177
• LogD (pH = 7.4): 3.6958182
• Log P: 3.6958184
• 摩尔折射率: 122.5357 cm^3
• 极化性: 45.506985 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -7.72
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5