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

• ChemBase编号: 348159
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(noc1CN1CCN(Cc2n(ccn2)C)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N6O3/c1-23-5-4-20-17(23)11-24-6-8-25(9-7-24)12-18-21-19(22-28-18)14-2-3-15-16(10-14)27-13-26-15/h2-5,10H,6-9,11-13H2,1H3
• InChIKey: KAJXNSQGFIEYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[3-(1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.29370955
• LogD (pH = 7.4): 1.6751763
• Log P: 1.7336706
• 摩尔折射率: 113.563 cm^3
• 极化性: 39.74093 Å^3
• 极化表面积: 81.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.12
• LOG S: -0.23
• 极化表面积: 81.68 Å^2
• 可自由旋转的化学键: 5