N-(2-hydroxyethyl)-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 634954
• 分子式: C16H21N5O5
• 平均质量: 363.36844
• 单一同位素质量: 363.1542688
• SMILES: c1(nnn(c1)C1CN(C(=O)c2oc(cc2)OC)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C16H21N5O5/c1-25-14-5-4-13(26-14)16(24)20-7-2-3-11(9-20)21-10-12(18-19-21)15(23)17-6-8-22/h4-5,10-11,22H,2-3,6-9H2,1H3,(H,17,23)
• InChIKey: RKTYPIHXUSTQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(5-methoxy-2-furoyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6525614
• LogD (pH = 7.4): -0.6525807
• Log P: -0.65256107
• 摩尔折射率: 101.4932 cm^3
• 极化性: 33.92735 Å^3
• 极化表面积: 122.72 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: 7
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.48
• 极化表面积: 122.72 Å^2
• 可自由旋转的化学键: 6