N-cyclohexyl-N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 542353
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)C)C1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-8-10-17(11-9-16)15-24-13-12-22-21(26)19(24)14-20(25)23(2)18-6-4-3-5-7-18/h8-11,18-19H,3-7,12-15H2,1-2H3,(H,22,26)
• InChIKey: MAAPUPAXCKIBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclohexyl-N-methyl-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclohexyl-N-methyl-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.489749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4442208
• LogD (pH = 7.4): 2.4621086
• Log P: 2.517888
• 摩尔折射率: 103.6355 cm^3
• 极化性: 40.35729 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -2.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5