5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 434547
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H18N4O3/c21-15-10-18-14(9-19-15)16(22)20-6-3-13(4-7-20)23-11-12-2-1-5-17-8-12/h1-2,5,8-10,13H,3-4,6-7,11H2,(H,19,21)
• InChIKey: NORZSPYVLSTFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696057
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07955365
• LogD (pH = 7.4): -0.02236141
• Log P: -0.019377291
• Molar Refractivity: 83.4696 cm^3
• Polarizability: 31.737852 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.74
• LOG S: -0.87
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4