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

• ChemBase编号: 338707
• 分子式: C19H21F2NO2
• 平均质量: 333.3723464
• 单一同位素质量: 333.15403536
• SMILES: N1(C(=O)C(F)(F)CC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCC(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)(F)F
• InChI: InChI=1S/C19H21F2NO2/c1-2-19(20,21)18(24)22-10-9-16(17(23)12-22)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16-17,23H,2,9-10,12H2,1H3/t16-,17+/m0/s1
• InChIKey: XUXGLABHQBKAAK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2092838
• LogD (pH = 7.4): 3.2092838
• Log P: 3.2092838
• 摩尔折射率: 88.3907 cm^3
• 极化性: 34.87844 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.48
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3