1-(2-aminoethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 716231
• 分子式: C13H24N6O2
• 平均质量: 296.36866
• 单一同位素质量: 296.19607404
• SMILES: c1(nnn(c1)CCN)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C13H24N6O2/c14-4-7-19-9-12(16-17-19)13(21)15-5-8-18-6-2-1-3-11(18)10-20/h9,11,20H,1-8,10,14H2,(H,15,21)
• InChIKey: JHGWFZXECLPXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717158
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.3899474
• LogD (pH = 7.4): -3.823161
• Log P: -1.0779114
• 摩尔折射率: 90.9949 cm^3
• 极化性: 30.435127 Å^3
• 极化表面积: 109.3 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: 6
• 质子供体: 3
• Log P: -1.76
• LOG S: -1.17
• 极化表面积: 109.3 Å^2
• 可自由旋转的化学键: 7