4-[2-(benzyloxy)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 524280
• 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(=O)COCc2ccccc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-17-7-9-18(10-8-17)13-22-11-12-23(14-20(22)24)21(25)16-26-15-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3
• InChIKey: AUYXBVPOXGWKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(benzyloxy)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(benzyloxy)acetyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.23622
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1521778
• LogD (pH = 7.4): 2.1521778
• Log P: 2.1521778
• 摩尔折射率: 100.7103 cm^3
• 极化性: 38.791557 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6