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

• ChemBase编号: 422709
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: C(c1c(CNCC2(CCNC2)O)cccc1)(F)(F)F
• Canonical SMILES: OC1(CNCc2ccccc2C(F)(F)F)CNCC1
• InChI: InChI=1S/C13H17F3N2O/c14-13(15,16)11-4-2-1-3-10(11)7-18-9-12(19)5-6-17-8-12/h1-4,17-19H,5-9H2
• InChIKey: SDCSSRVJKCNTEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0246315
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.1254888
• LogD (pH = 7.4): -2.161941
• Log P: 1.2269083
• 摩尔折射率: 66.7526 cm^3
• 极化性: 25.372974 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.97
• LOG S: -1.02
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5