3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 526934
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CN(CCC(=O)NCc2ccc(cc2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-16-5-7-17(8-6-16)14-23-20(26)9-10-24-11-12-25(21(27)15-24)19-4-2-3-18(22)13-19/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: YZAODWJTLKQTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.191949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0600107
• LogD (pH = 7.4): 2.7467136
• Log P: 2.7686644
• 摩尔折射率: 107.4584 cm^3
• 极化性: 41.48412 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.23
• LOG S: -4.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6