2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 610607
• 分子式: C16H20F3NO3
• 平均质量: 331.3301096
• 单一同位素质量: 331.13952817
• SMILES: N1(CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)C(CO)CO
• Canonical SMILES: OCC(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CO
• InChI: InChI=1S/C16H20F3NO3/c17-16(18,19)13-5-3-11(4-6-13)15(23)12-2-1-7-20(8-12)14(9-21)10-22/h3-6,12,14,21-22H,1-2,7-10H2
• InChIKey: UASJKKXFIRVWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propane-1,3-diol
• 别名: {1-[2-hydroxy-1-(hydroxymethyl)ethyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 14.730072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52144885
• LogD (pH = 7.4): 1.2033274
• Log P: 1.7308382
• 摩尔折射率: 80.2616 cm^3
• 极化性: 30.128372 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.27
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5