7-{4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase编号: 394540
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O3/c18-13-4-2-1-3-12(13)11-21-7-9-22(10-8-21)16(24)14-5-6-15(23)20-17(25)19-14/h1-4,14H,5-11H2,(H2,19,20,23,25)
• InChIKey: FQHYASKMJSLOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-{4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl}-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(2-fluorobenzyl)piperazin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.342409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5612757
• LogD (pH = 7.4): 0.099721394
• Log P: 0.12009722
• 摩尔折射率: 88.8251 cm^3
• 极化性: 34.036034 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.09
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3