5-(3,3-diphenylpiperidine-1-carbonyl)pyrazin-2-ol

• ChemBase ID: 735605
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-20-15-23-19(14-24-20)21(27)25-13-7-12-22(16-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14-15H,7,12-13,16H2,(H,24,26)
• InChIKey: IRHSKQOREFHGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,3-diphenylpiperidine-1-carbonyl)pyrazin-2-ol
• IUPAC Traditional name: 5-(3,3-diphenylpiperidine-1-carbonyl)pyrazin-2-ol
• Synonyms: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.3735564
• LogD (pH = 7.4): 3.3714209
• Log P: 3.3735838
• Molar Refractivity: 114.2345 cm^3
• Polarizability: 39.64919 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.695223
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.56
• LOG S: -5.13
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4