1-(1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)piperidine

• ChemBase编号: 861511
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(Oc1c(CN2CC(N3CCCCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(C1)N1CCCCC1)(F)F
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)23-16-7-3-2-6-14(16)12-21-11-8-15(13-21)22-9-4-1-5-10-22/h2-3,6-7,15H,1,4-5,8-13H2
• InChIKey: HIHRCYVJSDCERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)piperidine
• 别名: 1-{1-[2-(trifluoromethoxy)benzyl]pyrrolidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7579488
• LogD (pH = 7.4): 2.0606606
• Log P: 4.1629667
• 摩尔折射率: 80.3987 cm^3
• 极化性: 32.025936 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.25
• LOG S: -3.36
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5