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

• ChemBase编号: 387542
• 分子式: C14H19F3N2O2
• 平均质量: 304.3080696
• 单一同位素质量: 304.13986252
• SMILES: C(Oc1cc(CNCC2(O)CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: OC1(CNCc2cccc(c2)OC(F)(F)F)CCCNC1
• InChI: InChI=1S/C14H19F3N2O2/c15-14(16,17)21-12-4-1-3-11(7-12)8-19-10-13(20)5-2-6-18-9-13/h1,3-4,7,18-20H,2,5-6,8-10H2
• InChIKey: FIWZOKORIJUIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.058982
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.968322
• LogD (pH = 7.4): -0.55660874
• Log P: 2.297534
• 摩尔折射率: 68.4938 cm^3
• 极化性: 27.95005 Å^3
• 极化表面积: 53.52 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: 3
• Log P: 1.91
• LOG S: -2.04
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6