4-[5-(3-phenoxypropanamido)-1H-pyrazol-1-yl]-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase ID: 649027
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(C)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C21H29N5O3/c1-16(2)23-21(28)25-13-9-17(10-14-25)26-19(8-12-22-26)24-20(27)11-15-29-18-6-4-3-5-7-18/h3-8,12,16-17H,9-11,13-15H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: SCJSBNJYFYLDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-phenoxypropanamido)-1H-pyrazol-1-yl]-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-isopropyl-4-[5-(3-phenoxypropanamido)pyrazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-isopropyl-4-{5-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.451039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.399163
• LogD (pH = 7.4): 1.3992362
• Log P: 1.3992375
• Molar Refractivity: 122.2023 cm^3
• Polarizability: 42.34063 Å^3
• Polar Surface Area: 88.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -6.15
• Polar Surface Area: 88.49 Å^2