1-[4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 379014
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: C1(=O)N(c2ccc(CN3CCN(Cc4cc(F)ccc4)CC3)cc2)CCN1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C21H25FN4O/c22-19-3-1-2-18(14-19)16-25-12-10-24(11-13-25)15-17-4-6-20(7-5-17)26-9-8-23-21(26)27/h1-7,14H,8-13,15-16H2,(H,23,27)
• InChIKey: PPBQJWAFJALWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]imidazolidin-2-one
• 别名: 1-(4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08360201
• LogD (pH = 7.4): 1.8329988
• Log P: 2.4493191
• 摩尔折射率: 105.0631 cm^3
• 极化性: 40.065536 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 0.78
• LOG S: -2.55
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5