6-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 386230
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N3O3/c29-23-14-12-22(26-27-23)13-15-24(30)28-16-4-7-21(17-28)25(31)20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,27,29)
• InChIKey: CAXPKGDHNCMSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[3-(4-phenylbenzoyl)piperidin-1-yl]propyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[3-(4-biphenylylcarbonyl)-1-piperidinyl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6734173
• LogD (pH = 7.4): 2.6734421
• Log P: 2.6734552
• 摩尔折射率: 119.0575 cm^3
• 极化性: 46.955204 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.63
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6