2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 350739
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N
• InChI: InChI=1S/C15H21N3O3/c1-10-7-11(3-4-13(10)21-2)9-18-6-5-17-15(20)12(18)8-14(16)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: HAMZIXJQJAPHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.924983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79314816
• LogD (pH = 7.4): 0.07648629
• Log P: 0.11359424
• 摩尔折射率: 79.2911 cm^3
• 极化性: 30.73004 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -1.89
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5