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

• ChemBase编号: 765720
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)NCc2ccc(F)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H24FN3O2/c1-12(2)11-20-8-9-21(13(3)16(20)22)17(23)19-10-14-4-6-15(18)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,19,23)
• InChIKey: WNJSWAVRPYDWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(4-fluorobenzyl)-4-isobutyl-2-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.509654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9343047
• LogD (pH = 7.4): 1.9343047
• Log P: 1.9343047
• 摩尔折射率: 86.631 cm^3
• 极化性: 33.0979 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4