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

• ChemBase编号: 350192
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(noc1CN1C(CN(c2ccc(cc2)C)CC1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-15-6-8-17(9-7-15)25-12-11-24(16(2)13-25)14-19-22-20(23-26-19)18-5-3-4-10-21-18/h3-10,16H,11-14H2,1-2H3
• InChIKey: HDGMLOXCXKYNDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.880429
• LogD (pH = 7.4): 4.0502844
• Log P: 4.1345963
• 摩尔折射率: 113.4346 cm^3
• 极化性: 39.176773 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: 2.59
• LOG S: -3.58
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4