1-(cyclohexylmethyl)-N-ethyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 643556
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-2-27-25(33)21-16-28(15-19-9-5-3-6-10-19)17-22(24(21)32)26(34)29-13-14-30(23(31)18-29)20-11-7-4-8-12-20/h4,7-8,11-12,16-17,19H,2-3,5-6,9-10,13-15,18H2,1H3,(H,27,33)
• InChIKey: XWBPWZIMEASAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9643459
• LogD (pH = 7.4): 1.9643462
• Log P: 1.9643463
• 摩尔折射率: 129.3966 cm^3
• 极化性: 49.330894 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.31
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5