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

• ChemBase编号: 454577
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2nnc(o2)CCC(=O)N2C(c3cnccc3)CCCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-14-12-17(15(2)27-14)21-24-23-19(28-21)8-9-20(26)25-11-4-3-7-18(25)16-6-5-10-22-13-16/h5-6,10,12-13,18H,3-4,7-9,11H2,1-2H3
• InChIKey: VVQQXSNKXHEKLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4554977
• LogD (pH = 7.4): 1.5231417
• Log P: 1.5240948
• 摩尔折射率: 116.1155 cm^3
• 极化性: 40.042366 Å^3
• 极化表面积: 85.26 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: 0
• Log P: 0.18
• LOG S: -4.71
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5