6-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase ID: 861926
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2ccc(CCC(O)(C)C)cc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-23-20(13-21(26)24-16)19-5-4-12-25(15-19)14-18-8-6-17(7-9-18)10-11-22(2,3)27/h6-9,13,19,27H,4-5,10-12,14-15H2,1-3H3,(H,23,24,26)
• InChIKey: RZHAQVXJNFPQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[4-(3-hydroxy-3-methylbutyl)benzyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93472457
• LogD (pH = 7.4): 2.7056072
• Log P: 3.8974833
• Molar Refractivity: 109.6464 cm^3
• Polarizability: 42.020695 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.55
• LOG S: -2.21
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6