1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 535703
• 分子式: C23H24F4N2O2
• 平均质量: 436.4424728
• 单一同位素质量: 436.1773909
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F4N2O2/c24-20-3-1-2-17(14-20)11-13-29-15-18(6-9-21(29)30)22(31)28-12-10-16-4-7-19(8-5-16)23(25,26)27/h1-5,7-8,14,18H,6,9-13,15H2,(H,28,31)
• InChIKey: VXLDTLNGOBAHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -6.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 4.26

JChem

• 摩尔折射率: 109.4857 cm^3
• 极化性: 40.78329 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.678582
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9308398
• LogD (pH = 7.4): 3.9308398
• Log P: 3.93084