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

• ChemBase编号: 696505
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1=C(C(=O)N2CC(CCc3c(F)cccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-22-18(24)11-10-17(21-22)19(25)23-12-4-5-14(13-23)8-9-15-6-2-3-7-16(15)20/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: VPFASEAHLMWTTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7823622
• LogD (pH = 7.4): 2.7823622
• Log P: 2.7823622
• 摩尔折射率: 93.8016 cm^3
• 极化性: 35.569565 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 3.65
• LOG S: -4.41
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4