(4S)-1-[2-(4-fluorophenyl)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 659824
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)c2c(c3ccc(cc3)F)cccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO3/c1-21(2)14-24(13-12-22(21,26)15-27-3)20(25)19-7-5-4-6-18(19)16-8-10-17(23)11-9-16/h4-11,26H,12-15H2,1-3H3/t22-/m1/s1
• InChIKey: PXCZGBNGJJJXNE-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[2-(4-fluorophenyl)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[2-(4-fluorophenyl)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[(4'-fluorobiphenyl-2-yl)carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2276933
• LogD (pH = 7.4): 3.227693
• Log P: 3.2276936
• 摩尔折射率: 103.6991 cm^3
• 极化性: 40.909454 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4