1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-3,3-dimethylbutan-1-one

• ChemBase编号: 746680
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: c1(C(=O)C2CN(C(=O)CC(C)(C)C)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)CC(C)(C)C)F
• InChI: InChI=1S/C19H26FNO3/c1-19(2,3)11-17(22)21-9-5-6-13(12-21)18(23)15-10-14(20)7-8-16(15)24-4/h7-8,10,13H,5-6,9,11-12H2,1-4H3
• InChIKey: IKHHXUUEOLAQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
• 别名: [1-(3,3-dimethylbutanoyl)piperidin-3-yl](5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.6633835
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.117522
• LogD (pH = 7.4): 3.1175222
• Log P: 3.1175222
• 摩尔折射率: 91.2355 cm^3
• 极化性: 35.15441 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.9
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5