4-(4-chlorophenyl)-1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidin-4-ol

• ChemBase编号: 858550
• 分子式: C26H28ClNO4
• 平均质量: 453.95782
• 单一同位素质量: 453.17068606
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN1CCC(CC1)(O)c1ccc(cc1)Cl)O)OC
• InChI: InChI=1S/C26H28ClNO4/c1-31-22-8-10-25(32-2)23(16-22)18-3-9-24(29)19(15-18)17-28-13-11-26(30,12-14-28)20-4-6-21(27)7-5-20/h3-10,15-16,29-30H,11-14,17H2,1-2H3
• InChIKey: JGERJMYTWKOYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.00759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.315678
• LogD (pH = 7.4): 2.8291938
• Log P: 3.4046063
• 摩尔折射率: 127.6755 cm^3
• 极化性: 50.82912 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 4.33
• LOG S: -5.63
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4