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

• ChemBase编号: 685644
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C24H31N3O/c1-25-17-21(23-9-5-6-10-24(23)25)18-26-14-15-27(22(19-26)12-16-28)13-11-20-7-3-2-4-8-20/h2-10,17,22,28H,11-16,18-19H2,1H3
• InChIKey: OUPUPDXGBVQKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34814492
• LogD (pH = 7.4): 1.9671172
• Log P: 3.5269594
• 摩尔折射率: 116.8295 cm^3
• 极化性: 46.423313 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -3.44
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 7