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

• ChemBase编号: 818650
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3/c1-12-9-13(5-6-15(12)23-4)11-20-8-7-18-17(22)14(20)10-16(21)19(2)3/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,18,22)
• InChIKey: DWTXXQUTZGXOCF-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}-N,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.045345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4036789
• LogD (pH = 7.4): 0.51807755
• Log P: 0.56094635
• 摩尔折射率: 89.0845 cm^3
• 极化性: 34.404613 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.38
• LOG S: -2.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5