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

• ChemBase编号: 709271
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C18H27N3O3/c1-5-19-17(22)10-15-18(23)20-8-9-21(15)11-14-6-7-16(24-4)13(3)12(14)2/h6-7,15H,5,8-11H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: NRSZPDXAICJOBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12216859
• LogD (pH = 7.4): 1.1501553
• Log P: 1.2074996
• 摩尔折射率: 93.9776 cm^3
• 极化性: 36.16717 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.68
• LOG S: -2.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6