methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 515950
• 分子式: C17H19F2NO4
• 平均质量: 339.3338664
• 单一同位素质量: 339.12821453
• SMILES: c1(C(=O)C2CN(C(=O)CCC(=O)OC)CCC2)c(ccc(c1)F)F
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C17H19F2NO4/c1-24-16(22)7-6-15(21)20-8-2-3-11(10-20)17(23)13-9-12(18)4-5-14(13)19/h4-5,9,11H,2-3,6-8,10H2,1H3
• InChIKey: QVFVHGKIUPSMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[3-(2,5-difluorobenzoyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.329677
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6564815
• LogD (pH = 7.4): 1.6564816
• Log P: 1.6564816
• 摩尔折射率: 82.3995 cm^3
• 极化性: 31.39423 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.02
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5