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

• ChemBase编号: 551612
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C18H22FN5O3/c1-27-13-3-2-12(14(19)8-13)11-24-7-6-22-18(26)15(24)9-17(25)23-10-16-20-4-5-21-16/h2-5,8,15H,6-7,9-11H2,1H3,(H,20,21)(H,22,26)(H,23,25)
• InChIKey: VQDOPBGVPRNUDC-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-(1H-imidazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(1H-imidazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.241284
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.21879
• LogD (pH = 7.4): -0.38315502
• Log P: -0.3542796
• 摩尔折射率: 96.2574 cm^3
• 极化性: 36.94664 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.29
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7