1-[4-(furan-2-yl)benzoyl]-2-(3-methoxypropyl)piperidine

• ChemBase ID: 492484
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H25NO3/c1-23-14-4-7-18-6-2-3-13-21(18)20(22)17-11-9-16(10-12-17)19-8-5-15-24-19/h5,8-12,15,18H,2-4,6-7,13-14H2,1H3
• InChIKey: CEXRSTTVNNUJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4191902
• LogD (pH = 7.4): 3.4191904
• Log P: 3.4191904
• Molar Refractivity: 94.8226 cm^3
• Polarizability: 37.519268 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.94
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6