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

• ChemBase编号: 668661
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)C
• InChI: InChI=1S/C18H27N3O3/c1-5-20(3)17(22)11-15-18(23)19-8-9-21(15)12-14-6-7-16(24-4)13(2)10-14/h6-7,10,15H,5,8-9,11-12H2,1-4H3,(H,19,23)
• InChIKey: CNHSTQZVIVQLTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009250851
• LogD (pH = 7.4): 0.8804855
• Log P: 0.91775435
• 摩尔折射率: 93.8331 cm^3
• 极化性: 36.243202 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6