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

• ChemBase编号: 548147
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)CCC(=O)N)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H23FN2O3/c23-19-13-16(8-9-18(19)15-5-2-1-3-6-15)22(28)17-7-4-12-25(14-17)21(27)11-10-20(24)26/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H2,24,26)
• InChIKey: QNJIMVOUEOAXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.685214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2081683
• LogD (pH = 7.4): 2.2081685
• Log P: 2.2081685
• 摩尔折射率: 104.3724 cm^3
• 极化性: 41.083023 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.38
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6