N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 489024
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H20FN3O2/c1-10-3-4-11(7-12(10)16)9-18-14(20)8-13-15(21)17-5-6-19(13)2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: KUINLRZHUIWYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(3-fluoro-4-methylbenzyl)-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.377263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46431512
• LogD (pH = 7.4): 0.5779678
• Log P: 0.6376435
• 摩尔折射率: 77.941 cm^3
• 极化性: 29.73668 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -1.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4