4-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 754747
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN1CCN(C=O)CC1
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCN(CC1)C=O)O
• InChI: InChI=1S/C18H21N3O3/c1-24-18-4-2-3-16(19-18)14-5-6-17(23)15(11-14)12-20-7-9-21(13-22)10-8-20/h2-6,11,13,23H,7-10,12H2,1H3
• InChIKey: WGMSHFQXYQSQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperazine-1-carbaldehyde
• 别名: 4-[2-hydroxy-5-(6-methoxy-2-pyridinyl)benzyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 8.413102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06262667
• LogD (pH = 7.4): 1.4691244
• Log P: 1.5536453
• 摩尔折射率: 91.7964 cm^3
• 极化性: 36.553432 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3