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

• ChemBase编号: 446258
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C29H40N4O3/c1-22(2)12-13-30-28(35)25-20-32(19-23(3)4)21-26(27(25)34)29(36)33-17-15-31(16-18-33)14-8-11-24-9-6-5-7-10-24/h5-11,20-23H,12-19H2,1-4H3,(H,30,35)/b11-8+
• InChIKey: FJGHBONYYBPVTK-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-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: 15.447695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3883977
• LogD (pH = 7.4): 3.9120002
• Log P: 3.9251585
• 摩尔折射率: 146.5419 cm^3
• 极化性: 55.731365 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.1
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8