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

• ChemBase编号: 609268
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: n1c(noc1CN1CC(C(=O)CCc2ccccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)Cl)CCc1ccccc1
• InChI: InChI=1S/C23H24ClN3O2/c24-20-11-9-18(10-12-20)23-25-22(29-26-23)16-27-14-4-7-19(15-27)21(28)13-8-17-5-2-1-3-6-17/h1-3,5-6,9-12,19H,4,7-8,13-16H2
• InChIKey: MJFUTEZAJGHZBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.300913
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.185872
• LogD (pH = 7.4): 5.52944
• Log P: 5.6662893
• 摩尔折射率: 125.8616 cm^3
• 极化性: 44.61733 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7