2-methoxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 741733
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)COC)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C15H22N2O2/c1-13-5-3-4-6-14(13)11-16-7-9-17(10-8-16)15(18)12-19-2/h3-6H,7-12H2,1-2H3
• InChIKey: YMPPFBCZZGICTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.813322
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37610903
• LogD (pH = 7.4): 1.1146798
• Log P: 1.3279563
• 摩尔折射率: 76.4166 cm^3
• 极化性: 29.519342 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: 0.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3