N-(3-methylpentan-3-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 614575
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC(CC)(CC)C
• Canonical SMILES: CCC(NC(=O)CC1N(CCNC1=O)CCc1ccccc1)(CC)C
• InChI: InChI=1S/C20H31N3O2/c1-4-20(3,5-2)22-18(24)15-17-19(25)21-12-14-23(17)13-11-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: IYFYUADTRUCBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylpentan-3-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-(3-methylpentan-3-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-(1-ethyl-1-methylpropyl)-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.5531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1128453
• LogD (pH = 7.4): 2.2843473
• Log P: 2.369186
• 摩尔折射率: 100.292 cm^3
• 极化性: 39.247887 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8