6-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 701368
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-21(18(9-10-23-15)16-6-3-2-4-7-16)22(28)26-11-5-8-17(13-26)19-12-20(27)25-14-24-19/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3,(H,24,25,27)
• InChIKey: LRSOWSCEUZPLHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 6-{1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6507308
• LogD (pH = 7.4): 2.75498
• Log P: 2.756523
• Molar Refractivity: 107.693 cm^3
• Polarizability: 41.86875 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.37
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3