3-(5-fluoro-2-methoxybenzoyl)piperidine

• ChemBase ID: 821521
• Molecular Formular: C13H16FNO2
• Molecular Mass: 237.2700432
• Monoisotopic Mass: 237.11650698
• SMILES: c1(C(=O)C2CNCCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCNC1)F
• InChI: InChI=1S/C13H16FNO2/c1-17-12-5-4-10(14)7-11(12)13(16)9-3-2-6-15-8-9/h4-5,7,9,15H,2-3,6,8H2,1H3
• InChIKey: JLVBJZDVYDCKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 3-(5-fluoro-2-methoxybenzoyl)piperidine
• Synonyms: (5-fluoro-2-methoxyphenyl)(piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.811497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3767023
• LogD (pH = 7.4): -0.18595053
• Log P: 1.7754093
• Molar Refractivity: 63.418 cm^3
• Polarizability: 24.419508 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -1.84
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3