N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 667950
• 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)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-21(10-13-4-2-6-17-8-13)16(23)15-12-22(20-19-15)11-14-5-3-7-18-9-14/h2,4,6,8,12,14,18H,3,5,7,9-11H2,1H3
• InChIKey: FFXSXTAYAINMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(piperidin-3-ylmethyl)-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9465215
• LogD (pH = 7.4): -2.4044516
• Log P: 0.35678914
• 摩尔折射率: 99.1495 cm^3
• 极化性: 33.259113 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -0.92
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5