2-(4-fluorophenyl)-N-[2-(2-methylpropoxy)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 438748
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(N1C(C(=O)NCC1)c1ccc(cc1)F)Nc1c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1NC(=O)N1CCNC(=O)C1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN3O3/c1-14(2)13-28-18-6-4-3-5-17(18)24-21(27)25-12-11-23-20(26)19(25)15-7-9-16(22)10-8-15/h3-10,14,19H,11-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: WSPSBRCVHMXBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(2-methylpropoxy)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(2-methylpropoxy)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(2-isobutoxyphenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.772643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2137177
• LogD (pH = 7.4): 3.2137005
• Log P: 3.213718
• 摩尔折射率: 105.0073 cm^3
• 极化性: 39.666954 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.98
• LOG S: -3.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5