1-(piperidin-3-ylmethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 462955
• 分子式: C13H20N8O
• 平均质量: 304.3509
• 单一同位素质量: 304.1760073
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCn1nncc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCn1nncc1
• InChI: InChI=1S/C13H20N8O/c22-13(15-4-6-20-7-5-16-18-20)12-10-21(19-17-12)9-11-2-1-3-14-8-11/h5,7,10-11,14H,1-4,6,8-9H2,(H,15,22)
• InChIKey: DMPATSATGOINEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7559896
• LogD (pH = 7.4): -3.284229
• Log P: -0.6759334
• 摩尔折射率: 103.1465 cm^3
• 极化性: 30.162712 Å^3
• 极化表面积: 102.55 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: 6
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.56
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6