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

• ChemBase编号: 467944
• 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(CC1)CCc1ccccc1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-28-21-9-5-8-20(16-21)23-17-22(29-25-23)18-24(27)11-14-26(15-12-24)13-10-19-6-3-2-4-7-19/h2-9,16-17,27H,10-15,18H2,1H3
• InChIKey: SRNOURZFNTVGPX-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-phenylethyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(2-phenylethyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(2-phenylethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4201711
• LogD (pH = 7.4): 2.1464593
• Log P: 3.3895159
• 摩尔折射率: 114.9945 cm^3
• 极化性: 45.38899 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.94
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6