4-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 418673
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1CCN(C=O)CC1
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN1CCN(CC1)C=O)O)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-17-4-6-20(26-2)18(12-17)15-3-5-19(24)16(11-15)13-21-7-9-22(14-23)10-8-21/h3-6,11-12,14,24H,7-10,13H2,1-2H3
• InChIKey: GDSAVMMBFIRXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperazine-1-carbaldehyde
• 别名: 4-[(4-hydroxy-2',5'-dimethoxy-3-biphenylyl)methyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 8.546518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.050385274
• LogD (pH = 7.4): 1.532295
• Log P: 1.6677382
• 摩尔折射率: 100.475 cm^3
• 极化性: 39.963573 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.56
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3