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

• ChemBase编号: 607532
• 分子式: C15H21F3N2O
• 平均质量: 302.3352496
• 单一同位素质量: 302.16059796
• SMILES: C(c1cc(ccc1)CCNCC1(O)CNCCC1)(F)(F)F
• Canonical SMILES: OC1(CNCCc2cccc(c2)C(F)(F)F)CCCNC1
• InChI: InChI=1S/C15H21F3N2O/c16-15(17,18)13-4-1-3-12(9-13)5-8-20-11-14(21)6-2-7-19-10-14/h1,3-4,9,19-21H,2,5-8,10-11H2
• InChIKey: ABWSBLMPQWRFPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059884
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.5801296
• LogD (pH = 7.4): -1.2367687
• Log P: 2.032932
• 摩尔折射率: 76.1522 cm^3
• 极化性: 28.944426 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -1.73
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6