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

• ChemBase编号: 750748
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-15-21-18(22-27-15)13-23-9-11-24(12-10-23)14-19-20-7-8-25(19)16-3-5-17(26-2)6-4-16/h3-8H,9-14H2,1-2H3
• InChIKey: ARDKNEJOWSZBCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8618245
• LogD (pH = 7.4): 1.6316364
• Log P: 1.6587241
• 摩尔折射率: 113.5695 cm^3
• 极化性: 39.765568 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: 7
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.44
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 6