4-(2,3-difluoro-4-methoxybenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 362635
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H22F2N2O3/c1-10(2)9-20-7-8-21(11(3)16(20)22)17(23)12-5-6-13(24-4)15(19)14(12)18/h5-6,10-11H,7-9H2,1-4H3
• InChIKey: OQYJAFKKUWFSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-difluoro-4-methoxybenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(2,3-difluoro-4-methoxybenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(2,3-difluoro-4-methoxybenzoyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1589062
• LogD (pH = 7.4): 2.1589062
• Log P: 2.1589062
• 摩尔折射率: 85.7951 cm^3
• 极化性: 32.206615 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4