1-[3-(furan-2-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 856312
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc(c2occc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccco1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H23N3O2/c25-21(19-5-1-4-18(16-19)20-6-2-15-26-20)23-12-7-17(8-13-23)9-14-24-11-3-10-22-24/h1-6,10-11,15-17H,7-9,12-14H2
• InChIKey: BKVMTPRAJAOITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[3-(furan-2-yl)benzoyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[3-(2-furyl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0435321
• LogD (pH = 7.4): 3.0436668
• Log P: 3.0436685
• Molar Refractivity: 112.3773 cm^3
• Polarizability: 39.46438 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.81
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5