3-[2-(3-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine

• ChemBase ID: 442348
• Molecular Formular: C20H24FNO3
• Molecular Mass: 345.4078632
• Monoisotopic Mass: 345.17402185
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H24FNO3/c1-24-14-18-9-10-19(25-18)20(23)22-11-3-5-16(13-22)8-7-15-4-2-6-17(21)12-15/h2,4,6,9-10,12,16H,3,5,7-8,11,13-14H2,1H3
• InChIKey: BCEOCSPVDMGOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)ethyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-[5-(methoxymethyl)-2-furoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.508245
• LogD (pH = 7.4): 3.508245
• Log P: 3.508245
• Molar Refractivity: 94.8923 cm^3
• Polarizability: 35.76474 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: 3.36
• LOG S: -4.29
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5