1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 377519
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c(OCC)cccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccc1OCC
• InChI: InChI=1S/C20H29N5O3/c1-3-28-19-7-5-4-6-16(19)14-24-11-8-17(9-12-24)25-15-18(22-23-25)20(26)21-10-13-27-2/h4-7,15,17H,3,8-14H2,1-2H3,(H,21,26)
• InChIKey: BJGAMHVHOIUPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2-ethoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1592369
• LogD (pH = 7.4): 0.6117477
• Log P: 1.3838371
• 摩尔折射率: 119.2405 cm^3
• 极化性: 41.05801 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.56
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6