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

• ChemBase编号: 392932
• 分子式: C23H35F3N4
• 平均质量: 424.5460096
• 单一同位素质量: 424.2813818
• SMILES: C(c1cc(N2CCN(C3CN(C4CCN(CC4)CC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H35F3N4/c1-2-27-11-8-20(9-12-27)30-10-4-7-22(18-30)29-15-13-28(14-16-29)21-6-3-5-19(17-21)23(24,25)26/h3,5-6,17,20,22H,2,4,7-16,18H2,1H3
• InChIKey: RUGMAWYFZRANSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1'-ethyl-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): -2.263786
• LogD (pH = 7.4): 0.52332723
• Log P: 3.6740808
• 摩尔折射率: 117.9404 cm^3
• 极化性: 44.25368 Å^3
• 极化表面积: 12.96 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: 3.17
• LOG S: -3.12
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3