N-[3-(4-fluorophenyl)phenyl]-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 446899
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O3/c24-18-8-6-15(7-9-18)16-3-1-5-19(13-16)25-22(30)17-4-2-12-28(14-17)23(31)20-10-11-21(29)27-26-20/h1,3,5-9,13,17H,2,4,10-12,14H2,(H,25,30)(H,27,29)
• InChIKey: BOZKDKRZPPQXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.639514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.630951
• LogD (pH = 7.4): 2.6309292
• Log P: 2.6309514
• 摩尔折射率: 114.6357 cm^3
• 极化性: 44.07621 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -6.54
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4