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

• ChemBase编号: 525038
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CC(C)C)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-15(2)14-22-9-7-20(23,8-10-22)13-18-12-19(21-25-18)16-5-4-6-17(11-16)24-3/h4-6,11-12,15,23H,7-10,13-14H2,1-3H3
• InChIKey: GOEDXMWNCNTMFR-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-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(2-methylpropyl)piperidin-4-ol
• 别名: 1-isobutyl-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6316287
• LogD (pH = 7.4): 0.907222
• Log P: 2.6206849
• 摩尔折射率: 99.3711 cm^3
• 极化性: 39.539574 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: 2.54
• LOG S: -3.75
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4