N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 817676
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)Cc1nccn1C
• InChI: InChI=1S/C20H26FN5O2/c1-3-25(14-18-22-8-10-24(18)2)19(27)12-17-20(28)23-9-11-26(17)13-15-4-6-16(21)7-5-15/h4-8,10,17H,3,9,11-14H2,1-2H3,(H,23,28)
• InChIKey: QILDYJSOHJCNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46242183
• LogD (pH = 7.4): 0.57735485
• Log P: 0.60755175
• 摩尔折射率: 104.3362 cm^3
• 极化性: 39.81806 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.01
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7