1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 689820
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)13-6-2-1-4-11(13)9-25-10-14(22-23-25)16(27)24-7-3-5-12(8-24)15(21)26/h1-2,4,6,10,12H,3,5,7-9H2,(H2,21,26)
• InChIKey: NLLOVNLQEGNRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidine-3-carboxamide
• 别名: 1-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.494837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7284697
• LogD (pH = 7.4): 1.7284698
• Log P: 1.7284698
• 摩尔折射率: 102.4546 cm^3
• 极化性: 33.26286 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.23
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4