4-[(2-ethylpyrimidin-4-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 606446
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O/c1-2-15-19-8-7-14(21-15)11-22-10-9-20-17(23)16(22)12-3-5-13(18)6-4-12/h3-8,16H,2,9-11H2,1H3,(H,20,23)
• InChIKey: KBZJMXOJGQQDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(2-ethylpyrimidin-4-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.023627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1255248
• LogD (pH = 7.4): 2.1364923
• Log P: 2.1366353
• 摩尔折射率: 85.4029 cm^3
• 极化性: 32.615295 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4