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

• ChemBase编号: 475327
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc(c(c(c2)C)O)C)CC1)O)c1ccccc1
• Canonical SMILES: Oc1c(C)cc(cc1C)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-17-12-19(13-18(2)23(17)27)16-26-10-8-24(28,9-11-26)15-21-14-22(25-29-21)20-6-4-3-5-7-20/h3-7,12-14,27-28H,8-11,15-16H2,1-2H3
• InChIKey: NMFJYHDBMOUITO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.214083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3443642
• LogD (pH = 7.4): 3.1177895
• Log P: 3.9818034
• 摩尔折射率: 115.8396 cm^3
• 极化性: 45.233776 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 3.25
• LOG S: -5.17
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5