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

• ChemBase编号: 385049
• 分子式: C19H24ClN5O4
• 平均质量: 421.87796
• 单一同位素质量: 421.15168195
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2c(Cl)cccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O4/c1-28-11-8-21-19(27)16-12-25(23-22-16)14-6-9-24(10-7-14)18(26)13-29-17-5-3-2-4-15(17)20/h2-5,12,14H,6-11,13H2,1H3,(H,21,27)
• InChIKey: PGDBUOJNISWSSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8080696
• LogD (pH = 7.4): 0.80805045
• Log P: 0.80806994
• 摩尔折射率: 118.4542 cm^3
• 极化性: 40.981136 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.16
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7