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

• ChemBase编号: 820398
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C30H32N4O3/c35-28-26(29(36)31-20-24-10-5-2-6-11-24)21-34(25-13-14-25)22-27(28)30(37)33-18-16-32(17-19-33)15-7-12-23-8-3-1-4-9-23/h1-12,21-22,25H,13-20H2,(H,31,36)/b12-7+
• InChIKey: FIGHHNOGQGFJBP-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-cyclopropyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-cyclopropyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-benzyl-1-cyclopropyl-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: 15.039986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7232141
• LogD (pH = 7.4): 3.2468166
• Log P: 3.2599747
• 摩尔折射率: 146.1993 cm^3
• 极化性: 55.38743 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: 2.32
• LOG S: -6.34
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8