1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 858505
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(Cn1nccc1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-14-4-5-16(19-12-14)18(24)6-10-21(11-7-18)17(23)15(2)13-22-9-3-8-20-22/h3-5,8-9,12,15,24H,6-7,10-11,13H2,1-2H3
• InChIKey: RNVOLRJOSMSVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3975935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8286742
• LogD (pH = 7.4): 0.9456633
• Log P: 0.9473984
• Molar Refractivity: 102.6743 cm^3
• Polarizability: 35.272266 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.08
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4