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

• ChemBase编号: 611464
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C23H30N2O4/c1-27-21-13-19(14-22-23(21)29-17-28-22)15-24-10-11-25(20(16-24)8-12-26)9-7-18-5-3-2-4-6-18/h2-6,13-14,20,26H,7-12,15-17H2,1H3
• InChIKey: SVJHNFAAJWCXPJ-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-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-phenylethyl)-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): -0.23160264
• LogD (pH = 7.4): 1.5140561
• Log P: 2.6700835
• 摩尔折射率: 113.0764 cm^3
• 极化性: 44.342045 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -1.53
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7