N-[1-(1-benzylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

• ChemBase ID: 506995
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccccc1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-24(14-18-30-22-9-5-2-6-10-22)26-23-11-15-25-28(23)21-12-16-27(17-13-21)19-20-7-3-1-4-8-20/h1-11,15,21H,12-14,16-19H2,(H,26,29)
• InChIKey: BNRDTGLIEWVDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19678256
• LogD (pH = 7.4): 1.8973567
• Log P: 3.2333028
• Molar Refractivity: 129.8029 cm^3
• Polarizability: 45.493614 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -5.55
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8