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

• ChemBase编号: 399560
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C1CCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1CCC1
• InChI: InChI=1S/C20H26N2O3/c1-24-17-7-2-4-15(12-17)19-13-18(25-21-19)14-20(23)8-10-22(11-9-20)16-5-3-6-16/h2,4,7,12-13,16,23H,3,5-6,8-11,14H2,1H3
• InChIKey: UWDLVUCCBHJLQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.771707
• LogD (pH = 7.4): 0.9187328
• Log P: 2.2865148
• 摩尔折射率: 97.4391 cm^3
• 极化性: 38.807148 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.94
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4