1-(6-methoxypyrimidin-4-yl)-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase ID: 631535
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(N2CCC(CC2)(c2ncccc2)O)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C15H18N4O2/c1-21-14-10-13(17-11-18-14)19-8-5-15(20,6-9-19)12-4-2-3-7-16-12/h2-4,7,10-11,20H,5-6,8-9H2,1H3
• InChIKey: IFLXWTCGDBUXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyrimidin-4-yl)-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(6-methoxypyrimidin-4-yl)-4-(pyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(6-methoxypyrimidin-4-yl)-4-pyridin-2-ylpiperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.15
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.01

JChem

• Molar Refractivity: 79.9387 cm^3
• Polarizability: 29.99826 Å^3
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.365877
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2126372
• LogD (pH = 7.4): 1.3220038
• Log P: 1.3235024