4-(3-hydroxy-2-methylbenzoyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 597809
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cccc(c1C)O)C
• InChI: InChI=1S/C17H24N2O3/c1-11(2)10-18-8-9-19(13(4)16(18)21)17(22)14-6-5-7-15(20)12(14)3/h5-7,11,13,20H,8-10H2,1-4H3
• InChIKey: XKJXORPUKKJXFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.27481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.240957
• LogD (pH = 7.4): 2.235309
• Log P: 2.2410295
• 摩尔折射率: 85.9212 cm^3
• 极化性: 32.594486 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3