N,N-dimethyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 544130
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-23(2)20(25)14-19-21(26)22-12-13-24(19)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3,(H,22,26)
• InChIKey: VRYQKCFAVBOOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.32981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5362592
• LogD (pH = 7.4): 1.7556204
• Log P: 1.8524216
• 摩尔折射率: 102.7163 cm^3
• 极化性: 41.084274 Å^3
• 极化表面积: 52.65 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: 1.0
• LOG S: -2.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5