5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 453758
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1ncc(nc1)O
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C18H21N3O3/c22-15-8-5-13(6-9-15)4-7-14-3-1-2-10-21(14)18(24)16-11-20-17(23)12-19-16/h5-6,8-9,11-12,14,22H,1-4,7,10H2,(H,20,23)
• InChIKey: JFZAOOMVTGVXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.288374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5768368
• LogD (pH = 7.4): 2.571362
• Log P: 2.5769067
• 摩尔折射率: 90.3001 cm^3
• 极化性: 34.362103 Å^3
• 极化表面积: 86.55 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: 2.18
• LOG S: -2.87
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4