3-{[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 620656
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(CC2N(C(C)C)CCNC2=O)on1)c1ncccc1C
• Canonical SMILES: O=C1NCCN(C1Cc1onc(n1)c1ncccc1C)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-10(2)21-8-7-18-16(22)12(21)9-13-19-15(20-23-13)14-11(3)5-4-6-17-14/h4-6,10,12H,7-9H2,1-3H3,(H,18,22)
• InChIKey: JNRXXNQMPITQSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 4-isopropyl-3-{[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 4-isopropyl-3-{[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.737851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69200027
• LogD (pH = 7.4): 1.757188
• Log P: 1.8205942
• 摩尔折射率: 96.9138 cm^3
• 极化性: 33.345 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.23
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4