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

• ChemBase编号: 649600
• 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(Cc2ccc(cc2)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O3/c1-18-6-8-19(9-7-18)17-26-12-10-24(27,11-13-26)16-22-15-23(25-29-22)20-4-3-5-21(14-20)28-2/h3-9,14-15,27H,10-13,16-17H2,1-2H3
• InChIKey: SMAFRXFQYXDNLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8823543
• LogD (pH = 7.4): 2.6531754
• Log P: 3.6142762
• 摩尔折射率: 115.2807 cm^3
• 极化性: 45.385845 Å^3
• 极化表面积: 58.73 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: 3.54
• LOG S: -4.93
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5