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

• ChemBase编号: 512032
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC(C)(C)C
• InChI: InChI=1S/C18H26FN3O3/c1-18(2,3)21-16(23)10-15-17(24)20-7-8-22(15)11-12-5-6-13(25-4)9-14(12)19/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: UBJOFQWGKRAQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.316854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82743454
• LogD (pH = 7.4): 1.0174562
• Log P: 1.0205106
• 摩尔折射率: 93.1686 cm^3
• 极化性: 36.01608 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: 0.56
• LOG S: -2.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6