5-benzyl-4-(3-hydroxypropanoyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 550174
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)C(=O)CCO)c1c(C)cccc1
• Canonical SMILES: OCCC(=O)N1CC(=O)N(CC1Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C21H24N2O3/c1-16-7-5-6-10-19(16)23-14-18(13-17-8-3-2-4-9-17)22(15-21(23)26)20(25)11-12-24/h2-10,18,24H,11-15H2,1H3
• InChIKey: PRSPXBMAEARLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-4-(3-hydroxypropanoyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-benzyl-4-(3-hydroxypropanoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 5-benzyl-4-(3-hydroxypropanoyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.16505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0279777
• LogD (pH = 7.4): 2.0279777
• Log P: 2.0279777
• 摩尔折射率: 100.2487 cm^3
• 极化性: 38.713512 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.47
• LOG S: -3.88
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5