2-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 417832
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C20H24FN3O2/c1-15-4-11-19(25)24(22-15)14-20(26)23-12-2-3-17(13-23)6-5-16-7-9-18(21)10-8-16/h4,7-11,17H,2-3,5-6,12-14H2,1H3
• InChIKey: COCFIIHWVPENRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-6-methylpyridazin-3-one
• 别名: 2-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.612923
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4261534
• LogD (pH = 7.4): 2.4261534
• Log P: 2.4261534
• 摩尔折射率: 99.1613 cm^3
• 极化性: 37.156292 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.66
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5