5-[1-(piperidin-1-yl)ethyl]-N-[2-(pyridin-2-ylsulfanyl)ethyl]furan-2-carboxamide

• ChemBase编号: 732984
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(oc(C(=O)NCCSc2ncccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCCSc1ccccn1
• InChI: InChI=1S/C19H25N3O2S/c1-15(22-12-5-2-6-13-22)16-8-9-17(24-16)19(23)21-11-14-25-18-7-3-4-10-20-18/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,21,23)
• InChIKey: QPVQBNFEUTWZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(pyridin-2-ylsulfanyl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(pyridin-2-ylsulfanyl)ethyl]furan-2-carboxamide
• 别名: 5-(1-piperidin-1-ylethyl)-N-[2-(pyridin-2-ylthio)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.895418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27894944
• LogD (pH = 7.4): 2.050115
• Log P: 2.7831855
• 摩尔折射率: 102.6127 cm^3
• 极化性: 39.156704 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7