2-fluoro-N-{3-[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 328863
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(C(=O)N(CC1)C)C(C)C)C(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: CC(C1N(CCN(C1=O)C)C(=O)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C18H24FN3O3/c1-12(2)16-18(25)21(3)10-11-22(16)15(23)8-9-20-17(24)13-6-4-5-7-14(13)19/h4-7,12,16H,8-11H2,1-3H3,(H,20,24)
• InChIKey: AVKXZHYBPQAEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-[3-(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzamide
• 别名: 2-fluoro-N-[3-(2-isopropyl-4-methyl-3-oxo-1-piperazinyl)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.259923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9487969
• LogD (pH = 7.4): 0.9487965
• Log P: 0.94879705
• 摩尔折射率: 91.8698 cm^3
• 极化性: 34.84338 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.6
• LOG S: -2.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4