2-{1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 392678
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1c(c[nH]c1C)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H25FN4O/c1-14-20-10-17(21-14)12-22-7-8-23(18(13-22)6-9-24)11-15-2-4-16(19)5-3-15/h2-5,10,18,24H,6-9,11-13H2,1H3,(H,20,21)
• InChIKey: DHFIXOOLZTZKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.441152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7028217
• LogD (pH = 7.4): 0.7050935
• Log P: 1.1446286
• 摩尔折射率: 93.181 cm^3
• 极化性: 35.826443 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -1.61
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6