2-(3-fluoro-4-phenylphenyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 541418
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: C(=O)(N1CCC(CC1)(O)CO)C(c1cc(c(cc1)c1ccccc1)F)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C(c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C21H24FNO3/c1-15(20(25)23-11-9-21(26,14-24)10-12-23)17-7-8-18(19(22)13-17)16-5-3-2-4-6-16/h2-8,13,15,24,26H,9-12,14H2,1H3
• InChIKey: PGLUDESXJXNWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-phenylphenyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(3-fluoro-4-phenylphenyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(2-fluorobiphenyl-4-yl)propanoyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1360433
• LogD (pH = 7.4): 2.1360433
• Log P: 2.1360435
• 摩尔折射率: 98.8145 cm^3
• 极化性: 39.212082 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.92
• LOG S: -4.3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4