N-cycloheptyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 410601
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)c2ccccc2)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C27H36N4O3/c1-20(2)31-18-23(26(33)28-21-10-6-3-4-7-11-21)25(32)24(19-31)27(34)30-16-14-29(15-17-30)22-12-8-5-9-13-22/h5,8-9,12-13,18-21H,3-4,6-7,10-11,14-17H2,1-2H3,(H,28,33)
• InChIKey: LMIWLMBRRLGYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-isopropyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-cycloheptyl-1-isopropyl-4-oxo-5-[(4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.284873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6402588
• LogD (pH = 7.4): 3.6438448
• Log P: 3.6438906
• 摩尔折射率: 134.7254 cm^3
• 极化性: 51.10018 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.82
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4