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

• ChemBase编号: 762900
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(OCCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O3/c1-18(2)30-15-13-25-23(28)16-22-24(29)26-12-14-27(22)17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,18,22H,12-17H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: RZGLPTMLIZODQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1390439
• LogD (pH = 7.4): 2.2776196
• Log P: 2.355153
• 摩尔折射率: 118.0305 cm^3
• 极化性: 47.288498 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.92
• LOG S: -2.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8