4-methoxy-N-{1-[1-(4-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 508371
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H26N4O3/c1-17-3-5-19(6-4-17)24(30)27-15-12-20(13-16-27)28-22(11-14-25-28)26-23(29)18-7-9-21(31-2)10-8-18/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,26,29)
• InChIKey: SQOKAGSPQDVQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{1-[1-(4-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 4-methoxy-N-{2-[1-(4-methylbenzoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 4-methoxy-N-{1-[1-(4-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0458362
• LogD (pH = 7.4): 3.0459056
• Log P: 3.0459068
• Molar Refractivity: 131.6454 cm^3
• Polarizability: 44.936176 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -6.39
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4