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

• ChemBase编号: 639016
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cccnc1
• InChI: InChI=1S/C16H22N6O/c23-16(19-8-5-13-3-1-6-17-9-13)15-12-22(21-20-15)11-14-4-2-7-18-10-14/h1,3,6,9,12,14,18H,2,4-5,7-8,10-11H2,(H,19,23)
• InChIKey: VHOPVHGVYLUTQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.900118
• LogD (pH = 7.4): -2.3388157
• Log P: 0.27315077
• 摩尔折射率: 99.0078 cm^3
• 极化性: 33.261124 Å^3
• 极化表面积: 84.73 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: -0.45
• LOG S: -1.12
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6