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

• ChemBase ID: 353930
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(C=O)cc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C25H26N4O4/c1-33-23(19-5-3-2-4-6-19)24(31)27-22-11-14-26-29(22)21-12-15-28(16-13-21)25(32)20-9-7-18(17-30)8-10-20/h2-11,14,17,21,23H,12-13,15-16H2,1H3,(H,27,31)
• InChIKey: VJTRXMHUJMJXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3107226
• LogD (pH = 7.4): 2.3107893
• Log P: 2.3107924
• Molar Refractivity: 136.8658 cm^3
• Polarizability: 46.95534 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -5.57
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6