2-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(2,5-dimethoxyphenyl)phenol

• ChemBase编号: 861410
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN1CCN(CC1)C1CCCCC1)O)OC
• InChI: InChI=1S/C25H34N2O3/c1-29-22-9-11-25(30-2)23(17-22)19-8-10-24(28)20(16-19)18-26-12-14-27(15-13-26)21-6-4-3-5-7-21/h8-11,16-17,21,28H,3-7,12-15,18H2,1-2H3
• InChIKey: LMSUYSJBVPQSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(2,5-dimethoxyphenyl)phenol
• IUPAC传统名: 2-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(2,5-dimethoxyphenyl)phenol
• 别名: 3-[(4-cyclohexyl-1-piperazinyl)methyl]-2',5'-dimethoxy-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.189455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3353894
• LogD (pH = 7.4): 2.8245678
• Log P: 3.5127358
• 摩尔折射率: 121.7085 cm^3
• 极化性: 48.803467 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -3.66
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4