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

• ChemBase编号: 525680
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H18FN3O2/c18-14-6-4-5-13(9-14)16(22)12-21-17(23)10-15(11-19-21)20-7-2-1-3-8-20/h4-6,9-11H,1-3,7-8,12H2
• InChIKey: JTMYGHBCBFXNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.652553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8276168
• LogD (pH = 7.4): 1.8276168
• Log P: 1.8276168
• 摩尔折射率: 86.8119 cm^3
• 极化性: 31.708385 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: 1.74
• LOG S: -2.99
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4