4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 770369
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1([nH]c(nc1C)CC)CN1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCNC(=O)C1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN4O/c1-3-15-20-11(2)14(21-15)10-22-9-8-19-17(23)16(22)12-4-6-13(18)7-5-12/h4-7,16H,3,8-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: HEKJUJXJZSLGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.352182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2605515
• LogD (pH = 7.4): 1.356652
• Log P: 1.4734676
• 摩尔折射率: 86.5009 cm^3
• 极化性: 32.98459 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4