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

• ChemBase编号: 533921
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C23H29N3O3/c1-23(2,16-27)25-21(28)14-20-22(29)24-12-13-26(20)15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20,27H,12-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: QNPIZUBRYRRPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5688311
• LogD (pH = 7.4): 1.5808929
• Log P: 1.6357952
• 摩尔折射率: 113.1689 cm^3
• 极化性: 45.369774 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.17
• LOG S: -2.15
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7