4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 349026
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(OCC=C)cccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C26H30N2O4/c1-3-15-31-25-10-5-4-7-21(25)19-28-13-11-26(29,12-14-28)18-23-17-24(27-32-23)20-8-6-9-22(16-20)30-2/h3-10,16-17,29H,1,11-15,18-19H2,2H3
• InChIKey: YJGQPSIXTHYZBX-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-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-ol
• 别名: 1-[2-(allyloxy)benzyl]-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4146554
• LogD (pH = 7.4): 3.1412992
• Log P: 3.6744332
• 摩尔折射率: 125.8654 cm^3
• 极化性: 49.57192 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.7
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 8