3-[2-(piperidin-2-yl)ethyl]-5-(pyrazin-2-yl)phenol

• ChemBase编号: 715743
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2nccnc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nccnc1
• InChI: InChI=1S/C17H21N3O/c21-16-10-13(4-5-15-3-1-2-6-19-15)9-14(11-16)17-12-18-7-8-20-17/h7-12,15,19,21H,1-6H2
• InChIKey: SOGQJRZZXFXLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-(pyrazin-2-yl)phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-(pyrazin-2-yl)phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-pyrazin-2-ylphenol

理论计算性质

JChem

• Acid pKa: 9.546662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7567808
• LogD (pH = 7.4): -0.17265777
• Log P: 1.6137775
• 摩尔折射率: 82.9055 cm^3
• 极化性: 33.741016 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -1.64
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4