1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 704547
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(noc1CN1CCN(Cc2n(ccn2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H24N6O2/c1-23-8-7-20-17(23)13-24-9-11-25(12-10-24)14-18-21-19(22-27-18)15-3-5-16(26-2)6-4-15/h3-8H,9-14H2,1-2H3
• InChIKey: GERJXQFWJDWCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3945043
• LogD (pH = 7.4): 1.790623
• Log P: 1.8504877
• 摩尔折射率: 114.2593 cm^3
• 极化性: 39.772007 Å^3
• 极化表面积: 72.45 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: 8
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.74
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 5