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

• ChemBase编号: 528640
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CCCC)CC1)Cc1c(F)cccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-2-3-8-18-21-11-16(22-18)13-23-9-10-24(19(25)14-23)12-15-6-4-5-7-17(15)20/h4-7,11H,2-3,8-10,12-14H2,1H3,(H,21,22)
• InChIKey: ZOOAVSSEZYTZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3483639
• LogD (pH = 7.4): 2.3323631
• Log P: 2.4044254
• 摩尔折射率: 95.8631 cm^3
• 极化性: 36.734436 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7