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

• ChemBase ID: 453758
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}pyrazin-2-ol
• Synonyms: 5-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5768368
• LogD (pH = 7.4): 2.571362
• Log P: 2.5769067
• Molar Refractivity: 90.3001 cm^3
• Polarizability: 34.362103 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -2.87
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4