1-methyl-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

• ChemBase编号: 770152
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(onc1CC(C)C)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C16H23N5O/c1-12(2)10-14-18-16(22-19-14)13-4-5-15(17-11-13)21-8-6-20(3)7-9-21/h4-5,11-12H,6-10H2,1-3H3
• InChIKey: VXOXTLSFPSWOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-methyl-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• 别名: 1-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2745548
• LogD (pH = 7.4): 2.8659377
• Log P: 3.1564732
• 摩尔折射率: 98.8119 cm^3
• 极化性: 33.248142 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.75
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4