5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-cyclopentyl-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 794681
• 分子式: C25H31ClN4O3
• 平均质量: 470.99164
• 单一同位素质量: 470.20846855
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cc(Cl)ccc1C)C1CCCC1
• InChI: InChI=1S/C25H31ClN4O3/c1-3-27-24(32)20-15-30(19-6-4-5-7-19)16-21(23(20)31)25(33)29-12-10-28(11-13-29)22-14-18(26)9-8-17(22)2/h8-9,14-16,19H,3-7,10-13H2,1-2H3,(H,27,32)
• InChIKey: MPCIUPVSDOQVES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-cyclopentyl-N-ethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-cyclopentyl-N-ethyl-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-1-cyclopentyl-N-ethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.294395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4555628
• LogD (pH = 7.4): 3.4556434
• Log P: 3.4556444
• 摩尔折射率: 130.9506 cm^3
• 极化性: 49.226086 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: 1.74
• LOG S: -7.18
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4