N-[(4-ethylphenyl)methyl]-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 457543
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(CC(=O)N(Cc2ccc(cc2)CC)C)N(C(C)C)CCNC1=O
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1C(C)C)C
• InChI: InChI=1S/C19H29N3O2/c1-5-15-6-8-16(9-7-15)13-21(4)18(23)12-17-19(24)20-10-11-22(17)14(2)3/h6-9,14,17H,5,10-13H2,1-4H3,(H,20,24)
• InChIKey: JXUGWRGARSGTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: N-(4-ethylbenzyl)-2-(1-isopropyl-3-oxo-2-piperazinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.391351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32677197
• LogD (pH = 7.4): 1.7586452
• Log P: 1.9365693
• 摩尔折射率: 96.3897 cm^3
• 极化性: 37.40151 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -1.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4