N-(4-cyano-2-fluorophenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 758034
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: N1(C(=O)Nc2c(cc(C#N)cc2)F)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H21FN4O2/c1-11(2)10-21-6-7-22(12(3)16(21)23)17(24)20-15-5-4-13(9-19)8-14(15)18/h4-5,8,11-12H,6-7,10H2,1-3H3,(H,20,24)
• InChIKey: DYQULCNHGUDMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-fluorophenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-fluorophenyl)-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(4-cyano-2-fluorophenyl)-4-isobutyl-2-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.275328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0834956
• LogD (pH = 7.4): 2.0834413
• Log P: 2.083496
• 摩尔折射率: 89.2984 cm^3
• 极化性: 33.110275 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3