N-[1-(1-benzylpiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase ID: 424857
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccccc1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O/c30-25(13-7-12-21-8-3-1-4-9-21)27-24-14-17-26-29(24)23-15-18-28(19-16-23)20-22-10-5-2-6-11-22/h1-6,8-11,14,17,23H,7,12-13,15-16,18-20H2,(H,27,30)
• InChIKey: WFYWIIHFVYCAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-benzylpiperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide
• IUPAC Traditional name: N-[2-(1-benzylpiperidin-4-yl)pyrazol-3-yl]-4-phenylbutanamide
• Synonyms: N-[1-(1-benzyl-4-piperidinyl)-1H-pyrazol-5-yl]-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1663071
• LogD (pH = 7.4): 2.8668654
• Log P: 4.2028637
• Molar Refractivity: 133.0653 cm^3
• Polarizability: 46.676003 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -6.27
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8