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

• ChemBase编号: 577448
• 分子式: C21H28FN5O3
• 平均质量: 417.4771232
• 单一同位素质量: 417.217618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C21H28FN5O3/c1-15-23-7-10-26(15)9-3-6-24-20(28)13-19-21(29)25-8-11-27(19)14-16-4-5-17(30-2)12-18(16)22/h4-5,7,10,12,19H,3,6,8-9,11,13-14H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: HPUHLYLUGVRUAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.183818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1844919
• LogD (pH = 7.4): -0.19224083
• Log P: 0.05650224
• 摩尔折射率: 110.6096 cm^3
• 极化性: 42.363953 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.15
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8