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

• ChemBase编号: 617782
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H28FN3O/c1-17-20-7-3-5-9-22(20)25-23(17)16-26-11-12-27(19(15-26)10-13-28)14-18-6-2-4-8-21(18)24/h2-9,19,25,28H,10-16H2,1H3
• InChIKey: WJFLAUYFDWBRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863727
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1330624
• LogD (pH = 7.4): 2.8963435
• Log P: 3.5907464
• 摩尔折射率: 112.3129 cm^3
• 极化性: 44.230515 Å^3
• 极化表面积: 42.5 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: 3
• 质子供体: 2
• Log P: 4.36
• LOG S: -2.7
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6