1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 565943
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-4-5-17(22-13-15)20(27)7-11-24(12-8-20)19-21-9-6-18(23-19)25-10-2-3-16(26)14-25/h4-6,9,13,16,26-27H,2-3,7-8,10-12,14H2,1H3
• InChIKey: FNFZBKZMOQBNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383171
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.69275516
• LogD (pH = 7.4): 1.8458983
• Log P: 1.96243
• Molar Refractivity: 106.0813 cm^3
• Polarizability: 39.47787 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.92
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3