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

• ChemBase编号: 549705
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncc[nH]2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-25(12-16-23-7-8-24-16)18(28)14-5-6-17(27)26(11-14)10-13-3-2-4-15(9-13)19(20,21)22/h2-4,7-9,14H,5-6,10-12H2,1H3,(H,23,24)
• InChIKey: KYEDYBRNNICIME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7588009
• LogD (pH = 7.4): 1.3644661
• Log P: 1.389188
• 摩尔折射率: 96.9378 cm^3
• 极化性: 36.138638 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.66
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6