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

• ChemBase编号: 669080
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(NC(C)(C)C)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-23(2,3)25-21(27)15-20-22(28)24-13-14-26(20)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: BOJNGFRSSLNOCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6157407
• LogD (pH = 7.4): 2.627804
• Log P: 2.6827052
• 摩尔折射率: 111.6252 cm^3
• 极化性: 44.775856 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: 2.3
• LOG S: -3.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6