N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 420698
• 分子式: C20H23F3N4O2
• 平均质量: 408.4174296
• 单一同位素质量: 408.17731066
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(ccn2)CC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O2/c1-2-26-9-8-24-17(26)11-25-19(29)15-6-7-18(28)27(13-15)12-14-4-3-5-16(10-14)20(21,22)23/h3-5,8-10,15H,2,6-7,11-13H2,1H3,(H,25,29)
• InChIKey: GREGXHUAETYZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.017895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2084355
• LogD (pH = 7.4): 1.7290986
• Log P: 1.745996
• 摩尔折射率: 101.6864 cm^3
• 极化性: 37.881084 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5