1-(5-chloropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 637777
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c1(N2CCC(c3ncc(cc3)C)(CC2)O)ncc(cn1)Cl
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C15H17ClN4O/c1-11-2-3-13(17-8-11)15(21)4-6-20(7-5-15)14-18-9-12(16)10-19-14/h2-3,8-10,21H,4-7H2,1H3
• InChIKey: GHSPWXDAHHFRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-chloropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(5-chloropyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.969787
• LogD (pH = 7.4): 2.0867755
• Log P: 2.0885108
• Molar Refractivity: 82.6405 cm^3
• Polarizability: 31.14457 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 2