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

• ChemBase编号: 353475
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1ccc(F)cc1
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O3/c1-24-10-2-7-19-16(22)11-15-17(23)20-8-9-21(15)12-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: OQUCQICCSJLSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.380617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38722062
• LogD (pH = 7.4): 0.12454769
• Log P: 0.13720635
• 摩尔折射率: 88.8087 cm^3
• 极化性: 34.200665 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: 1.59
• LOG S: -0.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7