4-(5-fluoro-2-methoxybenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 453258
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCN(C(=O)C1C)CC(C)C)F
• InChI: InChI=1S/C17H23FN2O3/c1-11(2)10-19-7-8-20(12(3)16(19)21)17(22)14-9-13(18)5-6-15(14)23-4/h5-6,9,11-12H,7-8,10H2,1-4H3
• InChIKey: YIPBPFHQFCXBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-2-methoxybenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(5-fluoro-2-methoxybenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(5-fluoro-2-methoxybenzoyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625881
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.016204
• LogD (pH = 7.4): 2.016204
• Log P: 2.016204
• 摩尔折射率: 85.5787 cm^3
• 极化性: 32.45107 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: 1.88
• LOG S: -3.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4