4-(4-fluorophenyl)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-ol

• ChemBase编号: 533015
• 分子式: C23H28FNO3
• 平均质量: 385.4717232
• 单一同位素质量: 385.20532198
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H28FNO3/c1-22(2,27)11-10-17-4-3-5-18(16-17)21(26)25-14-12-23(28,13-15-25)19-6-8-20(24)9-7-19/h3-9,16,27-28H,10-15H2,1-2H3
• InChIKey: MKOGSUGTVHFROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.95037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0432732
• LogD (pH = 7.4): 3.0432732
• Log P: 3.0432734
• 摩尔折射率: 108.6016 cm^3
• 极化性: 41.254486 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.87
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5