4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide

• ChemBase编号: 787924
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)CCC(=O)Nc2c(ccc(c2)C)F)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H24FN3O2/c1-3-13-11-21(9-8-19-13)17(23)7-6-16(22)20-15-10-12(2)4-5-14(15)18/h4-5,10,13,19H,3,6-9,11H2,1-2H3,(H,20,22)
• InChIKey: OYMUXGBGERLGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide
• IUPAC传统名: 4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide
• 别名: 4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.958741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7252264
• LogD (pH = 7.4): 1.0087949
• Log P: 1.7355208
• 摩尔折射率: 88.3857 cm^3
• 极化性: 33.39358 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5