3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]propanamide

• ChemBase编号: 647583
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(nc(on1)CCC(=O)NC1CCN(C(=O)C(C)C)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)C(C)C)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O3/c1-13(2)20(27)25-11-9-14(10-12-25)22-17(26)7-8-18-23-19(24-28-18)15-5-3-4-6-16(15)21/h3-6,13-14H,7-12H2,1-2H3,(H,22,26)
• InChIKey: DQMJWAOVULYCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]propanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-isobutyrylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.737411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2757313
• LogD (pH = 7.4): 2.2757318
• Log P: 2.2757318
• 摩尔折射率: 113.2782 cm^3
• 极化性: 39.225334 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.24
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6