methyl 3-(1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl)propanoate

• ChemBase编号: 58562
• 分子式: C27H34F3N3O2
• 平均质量: 489.5729696
• 单一同位素质量: 489.260312
• SMILES: c1(cc(ccc1)C(F)(F)F)N1CCN(CC1)C1CCN(CC1CCC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)CCC1CN(CCC1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C27H34F3N3O2/c1-35-26(34)11-10-22-20-31(19-21-6-3-2-4-7-21)13-12-25(22)33-16-14-32(15-17-33)24-9-5-8-23(18-24)27(28,29)30/h2-9,18,22,25H,10-17,19-20H2,1H3
• InChIKey: YLTSIGBAKSDRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl)propanoate
• IUPAC传统名: methyl 3-(1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl)propanoate
• 别名: Methyl 3-(1-benzyl-4-{4-[3-(trifluoromethyl)-phenyl]piperazin-1-yl}piperidin-3-yl)propanoate

登记号

• MDL号: MFCD12031069
• PubChem SID: 162063325
• PubChem CID: 46318382

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14329351
• LogD (pH = 7.4): 2.5098982
• Log P: 4.7516503
• 摩尔折射率: 132.627 cm^3
• 极化性: 50.146774 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false