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

• ChemBase编号: 506729
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H31N5O4/c1-15-19(29-3)6-5-16(20(15)30-4)13-25-10-7-17(8-11-25)26-14-18(23-24-26)21(27)22-9-12-28-2/h5-6,14,17H,7-13H2,1-4H3,(H,22,27)
• InChIKey: VMAAZRFDKDGBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0474733
• LogD (pH = 7.4): 0.71198475
• Log P: 1.3827794
• 摩尔折射率: 125.9963 cm^3
• 极化性: 43.521034 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.77
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6