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

• ChemBase编号: 482562
• 分子式: C20H26ClN5O3
• 平均质量: 419.90514
• 单一同位素质量: 419.1724174
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2c(Cl)cccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)COc1ccccc1Cl)CC
• InChI: InChI=1S/C20H26ClN5O3/c1-3-24(4-2)20(28)17-13-26(23-22-17)15-9-11-25(12-10-15)19(27)14-29-18-8-6-5-7-16(18)21/h5-8,13,15H,3-4,9-12,14H2,1-2H3
• InChIKey: CROSALIQACYDNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.582987
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7923373
• LogD (pH = 7.4): 1.7923374
• Log P: 1.7923374
• 摩尔折射率: 121.8046 cm^3
• 极化性: 42.07439 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.45
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5