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

• ChemBase编号: 828728
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1c1cnc(N2CCN(CC2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H21N5O/c1-14-5-3-4-6-16(14)18-21-19(25-22-18)15-7-8-17(20-13-15)24-11-9-23(2)10-12-24/h3-8,13H,9-12H2,1-2H3
• InChIKey: MLQDTWRGHKBQKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2413683
• LogD (pH = 7.4): 3.8323348
• Log P: 4.12248
• 摩尔折射率: 120.8633 cm^3
• 极化性: 38.01376 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.53
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3