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

• ChemBase编号: 402433
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2ccc(cc2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C20H27N5O4/c1-15-3-5-17(6-4-15)29-14-19(26)24-10-7-16(8-11-24)25-13-18(22-23-25)20(27)21-9-12-28-2/h3-6,13,16H,7-12,14H2,1-2H3,(H,21,27)
• InChIKey: JVSADYSVRMFBKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.695518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71744627
• LogD (pH = 7.4): 0.71742713
• Log P: 0.7174466
• 摩尔折射率: 118.6906 cm^3
• 极化性: 40.79355 Å^3
• 极化表面积: 98.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.94
• 极化表面积: 98.58 Å^2