N-(cyclohexylmethyl)-1-cyclopropyl-5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 736799
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C29H38N4O3/c1-21-6-5-9-23(16-21)18-31-12-14-32(15-13-31)29(36)26-20-33(24-10-11-24)19-25(27(26)34)28(35)30-17-22-7-3-2-4-8-22/h5-6,9,16,19-20,22,24H,2-4,7-8,10-15,17-18H2,1H3,(H,30,35)
• InChIKey: BUZNTUAGMLNXMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.539026
• LogD (pH = 7.4): 3.5049074
• Log P: 3.5532906
• 摩尔折射率: 142.0543 cm^3
• 极化性: 54.35966 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.18
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7