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

• ChemBase编号: 407008
• 分子式: C14H19F3N2O2
• 平均质量: 304.3080696
• 单一同位素质量: 304.13986252
• SMILES: C(Oc1c(CCNCC2(CCNC2)O)cccc1)(F)(F)F
• Canonical SMILES: OC1(CNCCc2ccccc2OC(F)(F)F)CNCC1
• InChI: InChI=1S/C14H19F3N2O2/c15-14(16,17)21-12-4-2-1-3-11(12)5-7-18-9-13(20)6-8-19-10-13/h1-4,18-20H,5-10H2
• InChIKey: PCTKKAXSBYVHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6781394
• LogD (pH = 7.4): -1.6696974
• Log P: 2.0688326
• 摩尔折射率: 68.6042 cm^3
• 极化性: 27.882895 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: 1.37
• LOG S: -1.58
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7