2-{4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 612136
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1[nH]c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H24F2N4O/c22-16-3-1-15(2-4-16)12-27-9-8-26(13-18(27)7-10-28)14-21-24-19-6-5-17(23)11-20(19)25-21/h1-6,11,18,28H,7-10,12-14H2,(H,24,25)
• InChIKey: PWLSCZPSRXKSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 11.080332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5611481
• LogD (pH = 7.4): 2.252041
• Log P: 2.5606885
• 摩尔折射率: 104.7616 cm^3
• 极化性: 41.213013 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: 3.56
• LOG S: -2.61
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6