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

• ChemBase编号: 667883
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-13(2)16(24-5)7-6-14(12)11-21-9-8-19-18(23)15(21)10-17(22)20(3)4/h6-7,15H,8-11H2,1-5H3,(H,19,23)
• InChIKey: MRWHPMSOIFRHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.119641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1133973
• LogD (pH = 7.4): 1.0016596
• Log P: 1.0743678
• 摩尔折射率: 94.1257 cm^3
• 极化性: 36.16717 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: 0.08
• LOG S: -3.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5