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

• ChemBase编号: 631808
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccccc1)(C)C)Cc1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ccccc1)(C)C)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C23H29N3O2/c1-17-9-7-8-10-18(17)16-26-14-13-24-22(28)20(26)15-21(27)25-23(2,3)19-11-5-4-6-12-19/h4-12,20H,13-16H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: GUTFPPLKNZFHMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6882503
• LogD (pH = 7.4): 2.8368797
• Log P: 2.9165664
• 摩尔折射率: 111.3942 cm^3
• 极化性: 43.318584 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: 2.26
• LOG S: -3.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6