4-(4-ethyl-3,3-dimethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide

• ChemBase编号: 429575
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)CCC(=O)Nc2c(ccc(c2)C)F)CC(N(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H28FN3O2/c1-5-23-11-10-22(13-19(23,3)4)18(25)9-8-17(24)21-16-12-14(2)6-7-15(16)20/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,24)
• InChIKey: QVTTYXWGPQSYCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.958728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14482062
• LogD (pH = 7.4): 1.6065818
• Log P: 2.233431
• 摩尔折射率: 98.5432 cm^3
• 极化性: 37.06439 Å^3
• 极化表面积: 52.65 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: 3.41
• LOG S: -4.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5