[2-({4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 327144
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C23H29N3O/c1-17-18(2)24-23-20(8-5-9-22(17)23)15-26-12-10-25(11-13-26)14-19-6-3-4-7-21(19)16-27/h3-9,24,27H,10-16H2,1-2H3
• InChIKey: JZCXJUOLHJVSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.944074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6648025
• LogD (pH = 7.4): 2.4189548
• Log P: 3.53063
• 摩尔折射率: 113.3567 cm^3
• 极化性: 44.56708 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.79
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5