1-{5-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]furan-2-carbonyl}piperidine

• ChemBase ID: 437504
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c2c(n3nccc3)cc(cc2)OC)oc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1ccc(o1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H21N3O3/c1-25-15-6-7-16(17(14-15)23-13-5-10-21-23)18-8-9-19(26-18)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3
• InChIKey: QLCVVMPLBGQTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]furan-2-carbonyl}piperidine
• IUPAC Traditional name: 1-{5-[4-methoxy-2-(pyrazol-1-yl)phenyl]furan-2-carbonyl}piperidine
• Synonyms: 1-{5-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-2-furoyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6771686
• LogD (pH = 7.4): 2.677224
• Log P: 2.6772246
• Molar Refractivity: 99.3013 cm^3
• Polarizability: 39.06191 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.26
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4