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

• ChemBase编号: 396016
• 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)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-2-30-28(35)25-21-32(20-24-12-7-4-8-13-24)22-26(27(25)34)29(36)33-18-16-31(17-19-33)15-9-14-23-10-5-3-6-11-23/h3,5-6,9-11,14,21-22,24H,2,4,7-8,12-13,15-20H2,1H3,(H,30,35)/b14-9+
• InChIKey: QBMKXPVRWNCNPS-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-ethyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-ethyl-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: 15.376174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0042677
• LogD (pH = 7.4): 3.5278702
• Log P: 3.5410283
• 摩尔折射率: 144.8691 cm^3
• 极化性: 55.00102 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.71
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7