1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 548379
• 分子式: C16H18F3NO4
• 平均质量: 345.3136296
• 单一同位素质量: 345.11879272
• SMILES: N1(C(=O)CCC(F)(F)F)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO4/c17-16(18,19)5-3-15(22)20-6-4-11(12(21)8-20)10-1-2-13-14(7-10)24-9-23-13/h1-2,7,11-12,21H,3-6,8-9H2/t11-,12+/m0/s1
• InChIKey: FQCSTYQHNUWPPR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(4,4,4-trifluorobutanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6498026
• LogD (pH = 7.4): 1.6498026
• Log P: 1.6498027
• 摩尔折射率: 78.1075 cm^3
• 极化性: 29.914074 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3