[2-({4-[(1-methyl-1H-indol-6-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 503641
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCN(Cc2c(CO)cccc2)CC1)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H27N3O/c1-23-9-8-19-7-6-18(14-22(19)23)15-24-10-12-25(13-11-24)16-20-4-2-3-5-21(20)17-26/h2-9,14,26H,10-13,15-17H2,1H3
• InChIKey: WCPFGTVPHHUJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(1-methyl-1H-indol-6-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(1-methylindol-6-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(1-methyl-1H-indol-6-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39900538
• LogD (pH = 7.4): 2.1736584
• Log P: 3.0413237
• 摩尔折射率: 108.0625 cm^3
• 极化性: 42.799335 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 1.76
• LOG S: -2.24
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5