2-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 561287
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CC(C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(Cc1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C20H33N3O2/c1-5-21-10-12-22(13-11-21)16-20(24)23(14-17(2)3)15-18-6-8-19(25-4)9-7-18/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: GMAPJGMCMOXHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• 别名: 2-(4-ethylpiperazin-1-yl)-N-isobutyl-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.042070866
• LogD (pH = 7.4): 1.7071948
• Log P: 2.3235948
• 摩尔折射率: 103.307 cm^3
• 极化性: 40.32163 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8