4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 557434
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H20F3NO2/c20-19(21,22)9-7-18(25)23-10-8-16(17(24)12-23)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,24H,7-10,12H2/t16-,17+/m0/s1
• InChIKey: MHVLPOGDEDMIJU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]butan-1-one
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(4,4,4-trifluorobutanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0160458
• LogD (pH = 7.4): 3.0160458
• Log P: 3.016046
• 摩尔折射率: 88.7908 cm^3
• 极化性: 34.63255 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3