1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 854134
• 分子式: C22H24ClN3O4
• 平均质量: 429.89666
• 单一同位素质量: 429.14553394
• SMILES: c1(c2nnc(o2)CCC(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)c(oc(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H24ClN3O4/c1-14-13-18(15(2)29-14)21-25-24-19(30-21)7-8-20(27)26-11-9-22(28,10-12-26)16-3-5-17(23)6-4-16/h3-6,13,28H,7-12H2,1-2H3
• InChIKey: JMBIABKTPPTELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-(4-chlorophenyl)-1-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6775069
• LogD (pH = 7.4): 1.6775069
• Log P: 1.677507
• 摩尔折射率: 124.8789 cm^3
• 极化性: 43.460564 Å^3
• 极化表面积: 92.6 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -6.18
• 极化表面积: 92.6 Å^2
• 可自由旋转的化学键: 5