6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 704870
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1c([nH]nc1)SCCNC(=O)C1CN(C(=O)CC1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H22N6O2S/c24-15-5-4-13(11-23(15)9-6-14-3-1-2-7-18-14)16(25)19-8-10-26-17-20-12-21-22-17/h1-3,7,12-13H,4-6,8-11H2,(H,19,25)(H,20,21,22)
• InChIKey: CQCPSSXPXOAXQG-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-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-[2-(2-pyridinyl)ethyl]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.4081087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13227761
• LogD (pH = 7.4): -0.1060889
• Log P: 0.18147312
• 摩尔折射率: 100.5792 cm^3
• 极化性: 38.16947 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: -0.34
• LOG S: -1.65
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 8