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

• ChemBase编号: 384148
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1(C(=O)CN(Cc2n(ccn2)CC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ccnc1CN1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-21-8-7-19-16(21)12-20-9-10-22(17(23)13-20)11-14-3-5-15(18)6-4-14/h3-8H,2,9-13H2,1H3
• InChIKey: HAUMMDDNVMSHAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7058471
• LogD (pH = 7.4): 1.2460618
• Log P: 1.263866
• 摩尔折射率: 87.088 cm^3
• 极化性: 33.05804 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5