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

• ChemBase编号: 644716
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(ncn[nH]1)C(=O)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H21N5O2/c21-15(14-17-11-18-19-14)16-6-5-12-3-1-7-20(9-12)10-13-4-2-8-22-13/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,16,21)(H,17,18,19)
• InChIKey: AKZPPHSHIPGLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1942053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8663478
• LogD (pH = 7.4): -1.1504762
• Log P: -1.1967142
• 摩尔折射率: 84.2454 cm^3
• 极化性: 31.127647 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.86
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6