2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 392177
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(C)cccc1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1ccccc1C
• InChI: InChI=1S/C21H31N3O2/c1-16-7-5-6-10-18(16)14-23-20(25)13-19-21(26)22-11-12-24(19)15-17-8-3-2-4-9-17/h5-7,10,17,19H,2-4,8-9,11-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: LEGCGXUCIWYAKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36825395
• LogD (pH = 7.4): 2.0901208
• Log P: 2.6092248
• 摩尔折射率: 103.4696 cm^3
• 极化性: 40.357525 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: 4.19
• LOG S: -2.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6