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

• ChemBase ID: 783503
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-7-9-17(10-8-15)19-13-23-24-21(19)18-5-4-12-25(14-18)20(27)6-3-11-22-16(2)26/h7-10,13,18H,3-6,11-12,14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: GSCOSVZWROMTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.457012
• LogD (pH = 7.4): 1.4570777
• Log P: 1.4570786
• Molar Refractivity: 107.0233 cm^3
• Polarizability: 41.793564 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.38983
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.06
• LOG S: -3.65
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2