6-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 673878
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H23N3O4/c27-21-13-12-20(24-25-21)23(29)26-14-4-5-17(15-26)22(28)16-8-10-19(11-9-16)30-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2,(H,25,27)
• InChIKey: GJWLJZQPBBBYIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.661248
• LogD (pH = 7.4): 2.6612263
• Log P: 2.6612484
• 摩尔折射率: 111.0637 cm^3
• 极化性: 42.66374 Å^3
• 极化表面积: 88.07 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: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.8
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5