5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 555733
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccccc2)O)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)(O)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c26-19-16(14-23-18(24-19)17-8-4-5-11-22-17)20(27)25-12-9-21(28,10-13-25)15-6-2-1-3-7-15/h1-8,11,14,28H,9-10,12-13H2,(H,23,24,26)
• InChIKey: OMJVWCVUNPGTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 5-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]-2-pyridin-2-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612833
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6694918
• LogD (pH = 7.4): 2.6692686
• Log P: 2.6695275
• Molar Refractivity: 114.9972 cm^3
• Polarizability: 40.064423 Å^3
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.8
• LOG S: -2.63
• Polar Surface Area: 99.44 Å^2
• Rotatable Bonds: 3