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

• ChemBase编号: 597984
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-3-24(2)21(26)15-20-22(27)23-13-14-25(20)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20H,3,13-16H2,1-2H3,(H,23,27)
• InChIKey: CIXNIIKFMTVFAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.53
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.9713773
• LogD (pH = 7.4): 2.1278188
• Log P: 2.2092295
• 摩尔折射率: 107.4649 cm^3
• 极化性: 42.930016 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
• Acid pKa: 14.36973
• 质子受体: 3
• 质子供体: 1