5-[1-(piperidin-1-yl)ethyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide

• ChemBase编号: 647028
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(oc(C(=O)NCCSc2[nH]nnc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H23N5O2S/c1-12(21-8-3-2-4-9-21)13-5-6-14(23-13)16(22)17-7-10-24-15-11-18-20-19-15/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: FOPYBMQTULKRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[1-(piperidin-1-yl)ethyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]furan-2-carboxamide
• 别名: 5-(1-piperidin-1-ylethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 7.439928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.073983
• LogD (pH = 7.4): 0.4787611
• Log P: 0.5632175
• 摩尔折射率: 95.7538 cm^3
• 极化性: 36.02149 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.19
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 7