3-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 645347
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(nc(no1)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C(=O)N
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C20H28N6O3/c1-28-17-7-3-2-6-16(17)26-11-9-25(10-12-26)15-5-4-8-24(13-15)14-18-22-20(19(21)27)29-23-18/h2-3,6-7,15H,4-5,8-14H2,1H3,(H2,21,27)
• InChIKey: HNGGZAISFMJYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143397
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9073428
• LogD (pH = 7.4): 0.8437732
• Log P: 1.4322343
• 摩尔折射率: 111.5252 cm^3
• 极化性: 41.586475 Å^3
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.84
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 6