1-(furan-2-ylmethyl)-N-(4H-1,2,4-triazol-4-yl)piperidine-3-carboxamide

• ChemBase编号: 838261
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1(NC(=O)C2CN(Cc3occc3)CCC2)cnnc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)Nn1cnnc1
• InChI: InChI=1S/C13H17N5O2/c19-13(16-18-9-14-15-10-18)11-3-1-5-17(7-11)8-12-4-2-6-20-12/h2,4,6,9-11H,1,3,5,7-8H2,(H,16,19)
• InChIKey: PSQFPOCJESUNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(4H-1,2,4-triazol-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(1,2,4-triazol-4-yl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-4H-1,2,4-triazol-4-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.821606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6687467
• LogD (pH = 7.4): -1.8978945
• Log P: -0.9369955
• 摩尔折射率: 76.0814 cm^3
• 极化性: 27.662075 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.4
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4