(1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 428032
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: C(Oc1ccc(CN2CC(CC2)CN)cc1)(F)(F)F
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c14-13(15,16)19-12-3-1-10(2-4-12)8-18-6-5-11(7-17)9-18/h1-4,11H,5-9,17H2
• InChIKey: OSCMBQYBTULVAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[4-(trifluoromethoxy)benzyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.987166
• LogD (pH = 7.4): -0.7958719
• Log P: 2.6145208
• 摩尔折射率: 63.171 cm^3
• 极化性: 25.44278 Å^3
• 极化表面积: 38.49 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: 1
• Log P: 2.15
• LOG S: -2.03
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5