N-(1-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase ID: 692535
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(n(ncc1)C1CCN(C(Cc2nccc(c2)C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(Cc1nccc(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H31N5O/c1-19-8-12-26-22(16-19)17-20(2)29-14-10-23(11-15-29)30-24(9-13-27-30)28-25(31)18-21-6-4-3-5-7-21/h3-9,12-13,16,20,23H,10-11,14-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: USWHFCGELDQTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[1-(4-methylpyridin-2-yl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• Synonyms: N-(1-{1-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29599124
• LogD (pH = 7.4): 2.0315044
• Log P: 3.3445349
• Molar Refractivity: 135.3436 cm^3
• Polarizability: 47.44943 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -5.96
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7