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

• ChemBase编号: 337662
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(cc(c2ncccc2)ccc1O)CN1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1cc(ccc1O)c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c21-13-20-9-7-19(8-10-20)12-15-11-14(4-5-17(15)22)16-3-1-2-6-18-16/h1-6,11,13,22H,7-10,12H2
• InChIKey: HXTDMEIKQKBMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.433934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52054644
• LogD (pH = 7.4): 1.0418026
• Log P: 1.1311053
• 摩尔折射率: 85.0197 cm^3
• 极化性: 34.0427 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3