2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenol

• ChemBase编号: 316434
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(Cc2cc(c3nccnc3)ccc2O)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cc(ccc1O)c1cnccn1
• InChI: InChI=1S/C17H21N3O2/c21-12-15-3-1-2-8-20(15)11-14-9-13(4-5-17(14)22)16-10-18-6-7-19-16/h4-7,9-10,15,21-22H,1-3,8,11-12H2
• InChIKey: PEHQDJTXZUAZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenol
• IUPAC传统名: 2-{[2-(hydroxymethyl)piperidin-1-yl]methyl}-4-(pyrazin-2-yl)phenol
• 别名: 2-{[2-(hydroxymethyl)-1-piperidinyl]methyl}-4-(2-pyrazinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.760295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7317971
• LogD (pH = 7.4): -0.24521077
• Log P: 0.17810826
• 摩尔折射率: 85.1365 cm^3
• 极化性: 34.403374 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.75
• LOG S: -1.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4