methyl 4-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 519743
• 分子式: C23H24FNO4
• 平均质量: 397.4393632
• 单一同位素质量: 397.16893647
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H24FNO4/c1-29-22(27)12-11-21(26)25-13-5-8-18(15-25)23(28)17-9-10-19(20(24)14-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3
• InChIKey: DRUKKOOWLKVDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-{3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 16.222633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.161005
• LogD (pH = 7.4): 3.161005
• Log P: 3.161005
• 摩尔折射率: 107.3193 cm^3
• 极化性: 42.483242 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.83
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6