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

• ChemBase编号: 568471
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1=C(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-28-23(30)14-13-22(27-28)25(32)29-15-5-6-18(17-29)16-26-24(31)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-17H2,1H3,(H,26,31)
• InChIKey: ULZUKUMEVYVOMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4349613
• LogD (pH = 7.4): 2.4349618
• Log P: 2.4349618
• 摩尔折射率: 123.0261 cm^3
• 极化性: 47.88777 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 3.09
• LOG S: -5.77
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5