N-{1-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

• ChemBase ID: 373441
• Molecular Formular: C26H28N4O4
• Molecular Mass: 460.52492
• Monoisotopic Mass: 460.2110554
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(C1)C(=O)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C26H28N4O4/c31-24(13-15-34-23-11-5-2-6-12-23)28-22-16-27-30(18-22)19-25(32)29-14-7-10-21(17-29)26(33)20-8-3-1-4-9-20/h1-6,8-9,11-12,16,18,21H,7,10,13-15,17,19H2,(H,28,31)
• InChIKey: XHNWJRVZDPQOKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{1-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4943652
• LogD (pH = 7.4): 2.4943647
• Log P: 2.4943826
• Molar Refractivity: 140.2311 cm^3
• Polarizability: 48.998882 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.39
• LOG S: -5.29
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 9