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

• ChemBase编号: 350591
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCC(C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)11-21-18(23)10-16-19(24)20-7-8-22(16)12-15-5-6-17(25-4)14(3)9-15/h5-6,9,13,16H,7-8,10-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: SNLXIHRBIQLRGP-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-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• 别名: N-isobutyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.132203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71364456
• LogD (pH = 7.4): 1.5479622
• Log P: 1.5815735
• 摩尔折射率: 97.932 cm^3
• 极化性: 38.082508 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7