5-[1-(piperidin-1-yl)ethyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)furan-2-carboxamide

• ChemBase编号: 764572
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1nc([nH]n1)CNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCc1nnn[nH]1
• InChI: InChI=1S/C14H20N6O2/c1-10(20-7-3-2-4-8-20)11-5-6-12(22-11)14(21)15-9-13-16-18-19-17-13/h5-6,10H,2-4,7-9H2,1H3,(H,15,21)(H,16,17,18,19)
• InChIKey: SLWRFLKZHQXLCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.112699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7333934
• LogD (pH = 7.4): -1.612925
• Log P: -1.718016
• 摩尔折射率: 83.6052 cm^3
• 极化性: 30.293543 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.75
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5