1-(propan-2-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 652627
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1c(CCNC(=O)C2CCN(CC2)C(C)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-13(2)23-11-8-15(9-12-23)17(24)22-10-7-14-5-3-4-6-16(14)18(19,20)21/h3-6,13,15H,7-12H2,1-2H3,(H,22,24)
• InChIKey: RXQDXBNELBUJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.363345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.029983772
• LogD (pH = 7.4): 1.2864683
• Log P: 3.3443794
• 摩尔折射率: 89.5976 cm^3
• 极化性: 33.584816 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6