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

• ChemBase编号: 447231
• 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)NCC(C)C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CC(CNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-17(2)15-25-22(27)14-21-23(28)24-12-13-26(21)16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17,21H,12-16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: YKGUAHXKGTVPSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6569394
• LogD (pH = 7.4): 2.7955222
• Log P: 2.8730488
• 摩尔折射率: 111.5638 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7