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

• ChemBase编号: 375186
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)CCc2ccccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCCC(C1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H30N2O3/c1-19-23(27-26(31-19)22-12-6-7-13-25(22)30-2)18-28-16-8-11-21(17-28)24(29)15-14-20-9-4-3-5-10-20/h3-7,9-10,12-13,21H,8,11,14-18H2,1-2H3
• InChIKey: HEDCZDAQXRCULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• 别名: 1-(1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.064629
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9546406
• LogD (pH = 7.4): 4.5450006
• Log P: 4.8422184
• 摩尔折射率: 132.6043 cm^3
• 极化性: 47.91878 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.07
• LOG S: -4.8
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7