4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 572749
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2ccc(SC)cc2)CC1)CO
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C17H23N5O2S/c1-25-16-4-2-14(3-5-16)18-17(24)21-8-6-13(7-9-21)10-22-11-15(12-23)19-20-22/h2-5,11,13,23H,6-10,12H2,1H3,(H,18,24)
• InChIKey: RAAPIEGPJQHSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.333296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5845684
• LogD (pH = 7.4): 1.584569
• Log P: 1.5845695
• 摩尔折射率: 112.0431 cm^3
• 极化性: 37.63309 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.26
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5