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

• ChemBase ID: 378327
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-2-21-20(27)24-13-9-16(10-14-24)25-18(8-12-22-25)23-19(26)11-15-28-17-6-4-3-5-7-17/h3-8,12,16H,2,9-11,13-15H2,1H3,(H,21,27)(H,23,26)
• InChIKey: PHLMKMRVLPYUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.982588
• LogD (pH = 7.4): 0.9826612
• Log P: 0.9826625
• Molar Refractivity: 117.7835 cm^3
• Polarizability: 40.504177 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -5.79
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6