N-[(2-methoxyphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 843208
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H23N5O2/c1-24-16-7-3-2-6-14(16)10-19-17(23)15-12-22(21-20-15)11-13-5-4-8-18-9-13/h2-3,6-7,12-13,18H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: GTERMIOBBGXUKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.670647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0378797
• LogD (pH = 7.4): -1.5659856
• Log P: 1.0333529
• 摩尔折射率: 102.8729 cm^3
• 极化性: 34.83528 Å^3
• 极化表面积: 81.07 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: 0.84
• LOG S: -2.32
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6