1-(pyrrolidin-3-yl)-4-{[2-(trifluoromethoxy)phenyl]methyl}piperazine

• ChemBase编号: 386662
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: C(Oc1c(CN2CCN(CC2)C2CCNC2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CCN(CC1)C1CNCC1)(F)F
• InChI: InChI=1S/C16H22F3N3O/c17-16(18,19)23-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)14-5-6-20-11-14/h1-4,14,20H,5-12H2
• InChIKey: XXBCVWPSFMNSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-3-yl)-4-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• IUPAC传统名: 1-(pyrrolidin-3-yl)-4-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• 别名: 1-pyrrolidin-3-yl-4-[2-(trifluoromethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.586469
• LogD (pH = 7.4): -0.2883857
• Log P: 2.7766721
• 摩尔折射率: 79.0121 cm^3
• 极化性: 31.729744 Å^3
• 极化表面积: 27.74 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.78
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 5