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

• ChemBase编号: 635173
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1CN1CC(N(CC1)C)c1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3/c1-24-9-10-25(12-17(24)15-5-3-2-4-6-15)13-20-22-21(23-28-20)16-7-8-18-19(11-16)27-14-26-18/h2-8,11,17H,9-10,12-14H2,1H3
• InChIKey: IOALHQVTLJSFFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3528638
• LogD (pH = 7.4): 3.0664947
• Log P: 3.5483346
• 摩尔折射率: 116.0547 cm^3
• 极化性: 41.139923 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.14
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4