ethyl 4-{[5-(2H-1,3-benzodioxol-5-yl)-2-hydroxyphenyl]methyl}piperazine-1-carboxylate

• ChemBase编号: 747727
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(c3cc4c(OCO4)cc3)ccc2O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O5/c1-2-26-21(25)23-9-7-22(8-10-23)13-17-11-15(3-5-18(17)24)16-4-6-19-20(12-16)28-14-27-19/h3-6,11-12,24H,2,7-10,13-14H2,1H3
• InChIKey: VGOCLEROLYRDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-(2H-1,3-benzodioxol-5-yl)-2-hydroxyphenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-(2H-1,3-benzodioxol-5-yl)-2-hydroxyphenyl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-[5-(1,3-benzodioxol-5-yl)-2-hydroxybenzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.6831255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0008261
• LogD (pH = 7.4): 2.5692565
• Log P: 2.7096262
• 摩尔折射率: 104.1782 cm^3
• 极化性: 41.76094 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -3.84
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3