N-{[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 320456
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1=C(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c29-22-13-12-21(26-27-22)24(31)28-14-4-5-17(16-28)15-25-23(30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-16H2,(H,25,30)(H,27,29)
• InChIKey: MOYHGSGQISJUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC传统名: N-{[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• 别名: N-({1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 11.642063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.211285
• LogD (pH = 7.4): 2.2112637
• Log P: 2.2112858
• 摩尔折射率: 118.1294 cm^3
• 极化性: 46.045586 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -5.76
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5