2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclohexyl)methyl]acetamide

• ChemBase编号: 319303
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccccc2)CCCCC1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCC1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C23H35N3O2/c1-18(2)16-26-14-13-24-22(28)20(26)15-21(27)25-17-23(11-7-4-8-12-23)19-9-5-3-6-10-19/h3,5-6,9-10,18,20H,4,7-8,11-17H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: FXKGRXKDYUZEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclohexyl)methyl]acetamide
• IUPAC传统名: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[(1-phenylcyclohexyl)methyl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(1-phenylcyclohexyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.341474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2044983
• LogD (pH = 7.4): 2.8116152
• Log P: 3.1274383
• 摩尔折射率: 112.0531 cm^3
• 极化性: 44.121666 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: 4.9
• LOG S: -2.74
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6