1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 465301
• 分子式: C21H32F3N3
• 平均质量: 383.4940896
• 单一同位素质量: 383.2548327
• SMILES: C(c1cc(N2CCN(C3CN(CC(C)(C)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C21H32F3N3/c1-20(2,3)16-25-9-5-8-19(15-25)27-12-10-26(11-13-27)18-7-4-6-17(14-18)21(22,23)24/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3
• InChIKey: NPGDDFPJXYSQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(2,2-dimethylpropyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3401666
• LogD (pH = 7.4): 2.454588
• Log P: 4.9127707
• 摩尔折射率: 105.883 cm^3
• 极化性: 39.77448 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.04
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4