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

• ChemBase编号: 852027
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-2-22-20(25)14-19-21(26)23-12-13-24(19)15-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,19H,2,12-15H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YVKFVGFFWCBARS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.319911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76944405
• LogD (pH = 7.4): 1.9080251
• Log P: 1.9855535
• 摩尔折射率: 102.5682 cm^3
• 极化性: 41.084274 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6