1-[1-(3-phenylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 730211
• 分子式: C25H32F3N3
• 平均质量: 431.5368896
• 单一同位素质量: 431.2548327
• SMILES: C(c1cc(N2CCN(C3CN(CCCc4ccccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CCCc1ccccc1)(F)F
• InChI: InChI=1S/C25H32F3N3/c26-25(27,28)22-10-4-11-23(19-22)30-15-17-31(18-16-30)24-12-6-14-29(20-24)13-5-9-21-7-2-1-3-8-21/h1-4,7-8,10-11,19,24H,5-6,9,12-18,20H2
• InChIKey: VYHQTRLWAVDUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(3-phenylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(3-phenylpropyl)-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): 2.1424296
• LogD (pH = 7.4): 3.4426548
• Log P: 5.74817
• 摩尔折射率: 121.7093 cm^3
• 极化性: 45.58298 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.51
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6