1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 323524
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(CC(=O)N2CC(C(=O)c3c(ccc(c3)F)OC)CCC2)nonc1C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)Cc1nonc1C)F
• InChI: InChI=1S/C18H20FN3O4/c1-11-15(21-26-20-11)9-17(23)22-7-3-4-12(10-22)18(24)14-8-13(19)5-6-16(14)25-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3
• InChIKey: YOXAGILHVACNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (5-fluoro-2-methoxyphenyl){1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.66323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3257573
• LogD (pH = 7.4): 1.3257573
• Log P: 1.3257573
• 摩尔折射率: 92.2959 cm^3
• 极化性: 34.388992 Å^3
• 极化表面积: 85.53 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: 3.2
• LOG S: -2.33
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4