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

• ChemBase编号: 738842
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1C)CN1CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-14(9-16-3-4-17-18(10-16)25-13-24-17)11-22-5-7-23(8-6-22)12-19-20-15(2)26-21-19/h3-4,10,14H,5-9,11-13H2,1-2H3
• InChIKey: ODTUIGPWALOZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-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): -0.0450707
• LogD (pH = 7.4): 1.7459432
• Log P: 2.719724
• 摩尔折射率: 99.4254 cm^3
• 极化性: 38.09093 Å^3
• 极化表面积: 63.86 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: 2.14
• LOG S: -2.63
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6