2-methyl-N-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)propanamide

• ChemBase ID: 834198
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNC(=O)C(C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)21(27)22-13-19(26)25-9-7-16(8-10-25)20-18(12-23-24-20)17-6-4-5-15(3)11-17/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: HVRYRNYYXMLBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)propanamide
• IUPAC Traditional name: 2-methyl-N-(2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)propanamide
• Synonyms: 2-methyl-N-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)propanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.023263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1333036
• LogD (pH = 7.4): 2.1333683
• Log P: 2.13337
• Molar Refractivity: 106.8691 cm^3
• Polarizability: 41.79467 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.39
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5