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

• ChemBase编号: 773305
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c29-23-14-10-20(26-27-23)11-15-24(30)28-16-4-5-19(17-28)25(31)18-8-12-22(13-9-18)32-21-6-2-1-3-7-21/h1-3,6-9,12-13,19H,4-5,10-11,14-17H2,(H,27,29)
• InChIKey: IOIGBTFIZAWYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.52648
• LogD (pH = 7.4): 2.526504
• Log P: 2.526517
• 摩尔折射率: 120.1621 cm^3
• 极化性: 46.34061 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.26
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7