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

• ChemBase编号: 741622
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H30N2O4/c1-14(2)10-21-6-5-20(12-16(21)4-7-22)11-15-8-17(23-3)19-18(9-15)24-13-25-19/h8-9,14,16,22H,4-7,10-13H2,1-3H3
• InChIKey: KSLRTQIWEFOTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{1-isobutyl-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): -1.327679
• LogD (pH = 7.4): 0.2381756
• Log P: 1.9012524
• 摩尔折射率: 97.453 cm^3
• 极化性: 38.510754 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: 3.01
• LOG S: -0.01
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5