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

• ChemBase编号: 723050
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(NC(=O)CC2N(Cc3c(C)cccc3)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-17-7-5-6-8-18(17)16-26-14-13-24-22(28)20(26)15-21(27)25-23(11-12-23)19-9-3-2-4-10-19/h2-10,20H,11-16H2,1H3,(H,24,28)(H,25,27)
• InChIKey: AUYSVKHHBPPWNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8924055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3806416
• LogD (pH = 7.4): 2.5290973
• Log P: 2.608748
• 摩尔折射率: 109.438 cm^3
• 极化性: 42.586197 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: 3.61
• LOG S: -2.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6