1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine

• ChemBase编号: 359938
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1CN1CCN(Cc2cc3c(OCO3)cc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N4O3/c1-2-4-17(5-3-1)21-22-20(28-23-21)14-25-10-8-24(9-11-25)13-16-6-7-18-19(12-16)27-15-26-18/h1-7,12H,8-11,13-15H2
• InChIKey: CEJCMNNPZLFYNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0047925
• LogD (pH = 7.4): 3.3501034
• Log P: 3.4876242
• 摩尔折射率: 116.3845 cm^3
• 极化性: 41.140194 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.19
• LOG S: -0.87
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5