2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 460182
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(CC(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O2/c1-12-4-5-16(19-11-12)18(24)6-8-22(9-7-18)17(23)10-15-13(2)20-21-14(15)3/h4-5,11,24H,6-10H2,1-3H3,(H,20,21)
• InChIKey: OOLLJMURWDVUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3892765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41275138
• LogD (pH = 7.4): 0.5326475
• Log P: 0.53441983
• Molar Refractivity: 93.1486 cm^3
• Polarizability: 35.113285 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.18
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3