2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 540504
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N2CCCCC2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C20H23FN4O2/c21-16-6-4-15(5-7-16)18-8-11-24(18)20(27)14-25-19(26)12-17(13-22-25)23-9-2-1-3-10-23/h4-7,12-13,18H,1-3,8-11,14H2
• InChIKey: NTPGHWJGZPBEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-{2-[2-(4-fluorophenyl)-1-azetidinyl]-2-oxoethyl}-5-(1-piperidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.536651
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3864622
• LogD (pH = 7.4): 1.3864623
• Log P: 1.3864623
• 摩尔折射率: 101.7896 cm^3
• 极化性: 37.65956 Å^3
• 极化表面积: 56.22 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: 0.51
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4