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

• ChemBase编号: 690573
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C(C)C
• InChI: InChI=1S/C27H36N4O3/c1-4-5-13-28-26(33)23-19-31(21(2)3)20-24(25(23)32)27(34)30-17-15-29(16-18-30)14-9-12-22-10-7-6-8-11-22/h6-12,19-21H,4-5,13-18H2,1-3H3,(H,28,33)/b12-9+
• InChIKey: NIHFWXLBFYNQNH-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-isopropyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-butyl-1-isopropyl-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: 15.373975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6304586
• LogD (pH = 7.4): 3.154061
• Log P: 3.1672192
• 摩尔折射率: 137.4165 cm^3
• 极化性: 52.04611 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.68
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6