5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 537676
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C13H15N5O2/c19-11-7-16-10(6-17-11)13(20)18-5-1-2-9(8-18)12-14-3-4-15-12/h3-4,6-7,9H,1-2,5,8H2,(H,14,15)(H,17,19)
• InChIKey: HQVHYUMWKQLIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8132062
• LogD (pH = 7.4): -0.10204677
• Log P: -0.057159737
• Molar Refractivity: 71.5761 cm^3
• Polarizability: 26.94118 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.53
• LOG S: -1.2
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 2