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

• ChemBase编号: 846233
• 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)NC(C)(C)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-13-10-14(6-7-16(13)25-5)12-22-9-8-20-18(24)15(22)11-17(23)21-19(2,3)4/h6-7,10,15H,8-9,11-12H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: HYOWFPDYRWRSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6272264
• LogD (pH = 7.4): 1.3656673
• Log P: 1.39123
• 摩尔折射率: 97.9934 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6