N-(4-fluoro-3-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 546956
• 分子式: C15H19FN4O3
• 平均质量: 322.3347632
• 单一同位素质量: 322.14411871
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C15H19FN4O3/c1-9-7-10(3-4-11(9)16)19-15(23)20-6-5-18-14(22)12(20)8-13(21)17-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)
• InChIKey: OAULWJTUPUXBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(4-fluoro-3-methylphenyl)-2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.122178
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.04776369
• LogD (pH = 7.4): 0.04776296
• Log P: 0.04776371
• 摩尔折射率: 82.7314 cm^3
• 极化性: 30.64762 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.12
• LOG S: -1.9
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3