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

• ChemBase编号: 424935
• 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)NC(C)(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NC(C)(C)C
• InChI: InChI=1S/C18H27N3O3/c1-18(2,3)20-16(22)11-15-17(23)19-8-9-21(15)12-13-6-5-7-14(10-13)24-4/h5-7,10,15H,8-9,11-12H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: HURVULBRHGNHNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2150362
• LogD (pH = 7.4): 0.85853386
• Log P: 0.8778086
• 摩尔折射率: 92.9522 cm^3
• 极化性: 36.318604 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: 2.05
• LOG S: -1.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5