3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methylpyridine

• ChemBase ID: 634217
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-16-7-10-23-15-20(16)22(27)26-11-8-18(9-12-26)21-14-19(24-25-21)13-17-5-3-2-4-6-17/h2-7,10,14-15,18H,8-9,11-13H2,1H3,(H,24,25)
• InChIKey: ODBJNUZWQUGVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methylpyridine
• IUPAC Traditional name: 3-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4-methylpyridine
• Synonyms: 3-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4-methylpyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.36
• LOG S: -3.84
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 107.555 cm^3
• Polarizability: 40.262474 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.582343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9031293
• LogD (pH = 7.4): 2.949486
• Log P: 2.9501178