1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 591129
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc(c(c(c2)C)O)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C25H30N2O4/c1-17-11-19(12-18(2)24(17)28)16-27-9-7-25(29,8-10-27)15-22-14-23(26-31-22)20-5-4-6-21(13-20)30-3/h4-6,11-14,28-29H,7-10,15-16H2,1-3H3
• InChIKey: CNBPXSPHLJCDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-(4-hydroxy-3,5-dimethylbenzyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.21408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.186904
• LogD (pH = 7.4): 2.9603288
• Log P: 3.8241322
• 摩尔折射率: 122.3028 cm^3
• 极化性: 47.739204 Å^3
• 极化表面积: 78.96 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: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.07
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5