(3S,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 836415
• 分子式: C14H15ClF3NO3
• 平均质量: 337.7220096
• 单一同位素质量: 337.06925569
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3NO3/c1-13(22)4-5-19(7-11(13)20)12(21)9-6-8(14(16,17)18)2-3-10(9)15/h2-3,6,11,20,22H,4-5,7H2,1H3/t11-,13-/m0/s1
• InChIKey: RPRVCWSISZUWMH-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6614729
• LogD (pH = 7.4): 1.6614726
• Log P: 1.661473
• 摩尔折射率: 75.1679 cm^3
• 极化性: 27.979406 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.41
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2