5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-cycloheptyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 363961
• 分子式: C27H33ClN4O3
• 平均质量: 497.02892
• 单一同位素质量: 496.22411862
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C27H33ClN4O3/c28-19-6-5-9-22(16-19)30-12-14-31(15-13-30)27(35)24-18-32(21-10-11-21)17-23(25(24)33)26(34)29-20-7-3-1-2-4-8-20/h5-6,9,16-18,20-21H,1-4,7-8,10-15H2,(H,29,34)
• InChIKey: BAHSBDDYNHGCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-cycloheptyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-cycloheptyl-1-cyclopropyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-N-cycloheptyl-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.196683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9400666
• LogD (pH = 7.4): 3.9401164
• Log P: 3.940117
• 摩尔折射率: 137.574 cm^3
• 极化性: 52.256607 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: 2.19
• LOG S: -7.65
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5