N-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutyl)acetamide

• ChemBase ID: 466701
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCNC(=O)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-5-3-6-18(13-15)19-14-23-24-21(19)17-8-11-25(12-9-17)20(27)7-4-10-22-16(2)26/h3,5-6,13-14,17H,4,7-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: NPIMPMKCGVAHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutyl)acetamide
• IUPAC Traditional name: N-(4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-oxobutyl)acetamide
• Synonyms: N-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4154552
• LogD (pH = 7.4): 1.4155209
• Log P: 1.4155219
• Molar Refractivity: 107.1221 cm^3
• Polarizability: 41.79467 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -3.64
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6