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

• ChemBase编号: 551904
• 分子式: C24H37F3N4
• 平均质量: 438.5725896
• 单一同位素质量: 438.29703186
• SMILES: C(c1cc(N2CCN(C3CN(C4CCN(CC4)CCC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H37F3N4/c1-2-10-28-12-8-21(9-13-28)31-11-4-7-23(19-31)30-16-14-29(15-17-30)22-6-3-5-20(18-22)24(25,26)27/h3,5-6,18,21,23H,2,4,7-17,19H2,1H3
• InChIKey: FAMIDDLPGCYQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1'-propyl-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9259056
• LogD (pH = 7.4): 0.78634185
• Log P: 4.1966033
• 摩尔折射率: 122.4644 cm^3
• 极化性: 46.088394 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.57
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3