3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 423930
• 分子式: C15H21F3N2O2
• 平均质量: 318.3346496
• 单一同位素质量: 318.15551258
• SMILES: C(Oc1c(CCNCC2(O)CNCCC2)cccc1)(F)(F)F
• Canonical SMILES: OC1(CNCCc2ccccc2OC(F)(F)F)CCCNC1
• InChI: InChI=1S/C15H21F3N2O2/c16-15(17,18)22-13-5-2-1-4-12(13)6-9-20-11-14(21)7-3-8-19-10-14/h1-2,4-5,19-21H,3,6-11H2
• InChIKey: NUAWDIQICLXIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.05978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9820256
• LogD (pH = 7.4): -0.60720664
• Log P: 2.5861952
• 摩尔折射率: 73.2488 cm^3
• 极化性: 29.699654 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.94
• LOG S: -2.17
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7