2-{1-[(2-fluorophenyl)methyl]-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 693344
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27FN4O/c1-25-21-9-5-4-8-20(21)24-22(25)16-26-11-12-27(18(15-26)10-13-28)14-17-6-2-3-7-19(17)23/h2-9,18,28H,10-16H2,1H3
• InChIKey: RTAWVEYFFIMBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80020165
• LogD (pH = 7.4): 2.3896127
• Log P: 2.6416626
• 摩尔折射率: 109.4419 cm^3
• 极化性: 43.326218 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -2.18
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6