2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 516659
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C1(NC(=O)CC2N(Cc3cc(OC)ccc3)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-29-19-9-5-6-17(14-19)16-26-13-12-24-22(28)20(26)15-21(27)25-23(10-11-23)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,24,28)(H,25,27)
• InChIKey: KJMLMOYDAMHBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(1-phenylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.59178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2641314
• LogD (pH = 7.4): 1.9177756
• Log P: 1.9376553
• 摩尔折射率: 110.86 cm^3
• 极化性: 43.33464 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -2.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6