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

• ChemBase编号: 316210
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H25FN4/c1-3-18-20-14(2)17(21-18)13-23-9-7-22(8-10-23)12-15-5-4-6-16(19)11-15/h4-6,11H,3,7-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: QQTYPZZBFLOTNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46457922
• LogD (pH = 7.4): 1.9373195
• Log P: 2.3854392
• 摩尔折射率: 91.9712 cm^3
• 极化性: 35.123837 Å^3
• 极化表面积: 35.16 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: 3.16
• LOG S: -3.2
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5