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

• ChemBase编号: 500399
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(OCC=C)cccc2)CC1)O)c1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-2-16-29-24-11-7-6-10-21(24)19-27-14-12-25(28,13-15-27)18-22-17-23(26-30-22)20-8-4-3-5-9-20/h2-11,17,28H,1,12-16,18-19H2
• InChIKey: PMAHUWQSIPLSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-[(3-phenyl-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-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5720971
• LogD (pH = 7.4): 3.2987978
• Log P: 3.8321044
• 摩尔折射率: 119.4022 cm^3
• 极化性: 47.071865 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.83
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8