1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 794026
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: c1(n(c(nc1)C)C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H23FN4/c1-14-19-11-17(20(14)2)13-22-8-6-21(7-9-22)12-15-4-3-5-16(18)10-15/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: OKAISHTZVWMXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.79339576
• LogD (pH = 7.4): 1.3359824
• Log P: 1.7772092
• 摩尔折射率: 87.6495 cm^3
• 极化性: 33.277885 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 0.16
• LOG S: -0.53
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4