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

• ChemBase编号: 855815
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H27N3O/c1-17-20-8-4-5-9-21(20)23-22(17)15-25-12-10-24(11-13-25)14-18-6-2-3-7-19(18)16-26/h2-9,23,26H,10-16H2,1H3
• InChIKey: MZHCTYSLQGNDEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67652255
• LogD (pH = 7.4): 2.449713
• Log P: 3.25107
• 摩尔折射率: 108.0845 cm^3
• 极化性: 42.804142 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: 1.82
• LOG S: -2.29
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5