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

• ChemBase编号: 724705
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(c3c(ccc(c3)OC)OC)ccc2O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H28N2O5/c1-4-29-22(26)24-11-9-23(10-12-24)15-17-13-16(5-7-20(17)25)19-14-18(27-2)6-8-21(19)28-3/h5-8,13-14,25H,4,9-12,15H2,1-3H3
• InChIKey: OGPKHXZXHMNMSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.512968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.128739
• LogD (pH = 7.4): 2.6460211
• Log P: 2.7368984
• 摩尔折射率: 111.3377 cm^3
• 极化性: 44.33637 Å^3
• 极化表面积: 71.47 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: 3.83
• LOG S: -4.35
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3