1-cyclohexyl-N-methyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 596622
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C27H34N4O3/c1-28-26(33)23-19-31(22-12-6-3-7-13-22)20-24(25(23)32)27(34)30-17-15-29(16-18-30)14-8-11-21-9-4-2-5-10-21/h2,4-5,8-11,19-20,22H,3,6-7,12-18H2,1H3,(H,28,33)/b11-8+
• InChIKey: ZJERGUGNSWGGLO-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.332447
• LogD (pH = 7.4): 2.8560495
• Log P: 2.8692076
• 摩尔折射率: 135.3897 cm^3
• 极化性: 51.316795 Å^3
• 极化表面积: 72.96 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: 2.03
• LOG S: -5.48
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6