N-methyl-1-(piperidin-3-ylmethyl)-N-(quinolin-8-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 556547
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C20H24N6O/c1-25(13-17-7-2-6-16-8-4-10-22-19(16)17)20(27)18-14-26(24-23-18)12-15-5-3-9-21-11-15/h2,4,6-8,10,14-15,21H,3,5,9,11-13H2,1H3
• InChIKey: BJBNAXZQJYEBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(piperidin-3-ylmethyl)-N-(quinolin-8-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(piperidin-3-ylmethyl)-N-(quinolin-8-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(piperidin-3-ylmethyl)-N-(quinolin-8-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): -1.5158982
• LogD (pH = 7.4): -1.0283332
• Log P: 1.7321162
• 摩尔折射率: 115.2277 cm^3
• 极化性: 40.757767 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: 0.7
• LOG S: -2.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5