6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 567026
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(C(=O)CCC(C(=O)NCCSc2[nH]nnc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H22N6O2S/c24-16-5-4-13(12-23(16)9-6-14-3-1-2-7-18-14)17(25)19-8-10-26-15-11-20-22-21-15/h1-3,7,11,13H,4-6,8-10,12H2,(H,19,25)(H,20,21,22)
• InChIKey: JTAFZDKRYBWPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-[2-(2-pyridinyl)ethyl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.5642943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15545881
• LogD (pH = 7.4): -0.32798135
• Log P: -0.10784208
• 摩尔折射率: 99.5421 cm^3
• 极化性: 38.16307 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -1.74
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8