N-{1-[1-(2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase ID: 516686
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(O)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)O
• InChI: InChI=1S/C20H26N4O4/c1-15(25)20(27)23-12-8-16(9-13-23)24-18(7-11-21-24)22-19(26)10-14-28-17-5-3-2-4-6-17/h2-7,11,15-16,25H,8-10,12-14H2,1H3,(H,22,26)
• InChIKey: HBQPZPUONIHKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(2-hydroxypropanoyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-[1-(1-lactoylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4871658
• LogD (pH = 7.4): 0.48723856
• Log P: 0.48724023
• Molar Refractivity: 115.6576 cm^3
• Polarizability: 40.002018 Å^3
• Polar Surface Area: 96.69 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: 1.17
• LOG S: -3.02
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7