2-[1-(2,2-dimethylpropyl)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 834137
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H32N2O4/c1-20(2,3)13-22-7-6-21(12-16(22)5-8-23)11-15-9-17(24-4)19-18(10-15)25-14-26-19/h9-10,16,23H,5-8,11-14H2,1-4H3
• InChIKey: GEZMAXCROQUKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8780036
• LogD (pH = 7.4): 0.7523309
• Log P: 2.2792532
• 摩尔折射率: 101.8511 cm^3
• 极化性: 40.350754 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -0.51
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6