N-tert-butyl-1-cyclohexyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 620065
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C27H34N4O4/c1-27(2,3)28-25(34)21-16-30(19-10-6-4-7-11-19)17-22(24(21)33)26(35)29-14-15-31(23(32)18-29)20-12-8-5-9-13-20/h5,8-9,12-13,16-17,19H,4,6-7,10-11,14-15,18H2,1-3H3,(H,28,34)
• InChIKey: OCQKNLUOGDJTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-cyclohexyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-cyclohexyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.22106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.346485
• LogD (pH = 7.4): 2.3464851
• Log P: 2.3464851
• 摩尔折射率: 133.7228 cm^3
• 极化性: 51.168713 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.31
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5