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

• ChemBase编号: 692958
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H28FN3O/c1-25-14-19(21-7-3-5-9-23(21)25)15-26-11-12-27(20(17-26)10-13-28)16-18-6-2-4-8-22(18)24/h2-9,14,20,28H,10-13,15-17H2,1H3
• InChIKey: ATNKBFLDVDAFNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5199184
• LogD (pH = 7.4): 2.2745507
• Log P: 3.381
• 摩尔折射率: 112.2909 cm^3
• 极化性: 44.226913 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 4.38
• LOG S: -2.8
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6