6-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 569926
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1=C(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O2/c19-15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)18(24)16-8-9-17(23)21-20-16/h1,3,5,11,14H,2,4,6-10,12H2,(H,21,23)
• InChIKey: ZWIWJWUPZYOSNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5586858
• LogD (pH = 7.4): 2.5586643
• Log P: 2.5586863
• 摩尔折射率: 88.9049 cm^3
• 极化性: 33.73513 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.11
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4