2-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]-6-methylpyridin-3-ol

• ChemBase编号: 851839
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(ccc1O)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C19H25N3O2/c1-15-6-7-19(24)18(20-15)13-22-10-8-21(9-11-22)12-16-4-2-3-5-17(16)14-23/h2-7,23-24H,8-14H2,1H3
• InChIKey: KBGSSGWVQFWPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]-6-methylpyridin-3-ol
• IUPAC传统名: 2-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]-6-methylpyridin-3-ol
• 别名: 2-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}methyl)-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.4148655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.794381
• LogD (pH = 7.4): 0.90712607
• Log P: 1.095347
• 摩尔折射率: 95.9726 cm^3
• 极化性: 37.220833 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.56
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5