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

• ChemBase编号: 512772
• 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)NCCCC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C18H26FN3O3/c1-3-4-7-20-17(23)11-16-18(24)21-8-9-22(16)12-13-5-6-14(25-2)10-15(13)19/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: HJFVYQOGLLOIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.323617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0623374
• LogD (pH = 7.4): 1.2866836
• Log P: 1.2904499
• 摩尔折射率: 93.2366 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8