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

• ChemBase ID: 573487
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H18N4O3/c21-15-9-18-14(8-19-15)16(22)20-6-2-4-13(10-20)23-11-12-3-1-5-17-7-12/h1,3,5,7-9,13H,2,4,6,10-11H2,(H,19,21)
• InChIKey: PVVNPUFPBMAYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694135
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37784994
• LogD (pH = 7.4): 0.43503198
• Log P: 0.43802565
• Molar Refractivity: 83.2488 cm^3
• Polarizability: 31.737839 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: -0.81
• LOG S: -0.81
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4