N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 746352
• 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)N(Cc2cn(nc2)C)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O2/c1-25(10-15-9-24-26(2)11-15)19(29)16-6-7-18(28)27(13-16)12-14-4-3-5-17(8-14)20(21,22)23/h3-5,8-9,11,16H,6-7,10,12-13H2,1-2H3
• InChIKey: JLRWEZLUFZEZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8622712
• LogD (pH = 7.4): 1.8623507
• Log P: 1.8623517
• 摩尔折射率: 113.5594 cm^3
• 极化性: 37.874245 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5