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

• ChemBase ID: 536305
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C17H19N3O2/c1-12-5-2-3-7-14(12)13-6-4-8-20(11-13)17(22)15-9-19-16(21)10-18-15/h2-3,5,7,9-10,13H,4,6,8,11H2,1H3,(H,19,21)
• InChIKey: KXZWNUBZKKMQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3751729
• LogD (pH = 7.4): 2.3730397
• Log P: 2.3752003
• Molar Refractivity: 84.2882 cm^3
• Polarizability: 31.82616 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.68
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2