1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidine

• ChemBase ID: 168978
• Molecular Formular: C15H18FNO2
• Molecular Mass: 263.3073232
• Monoisotopic Mass: 263.13215704
• SMILES: c1c(cc2c(c1)OC(CC2)C(=O)N1CCCCC1)F
• Canonical SMILES: Fc1ccc2c(c1)CCC(O2)C(=O)N1CCCCC1
• InChI: InChI=1S/C15H18FNO2/c16-12-5-7-13-11(10-12)4-6-14(19-13)15(18)17-8-2-1-3-9-17/h5,7,10,14H,1-4,6,8-9H2
• InChIKey: KCQCIGZMHMLFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidine
• Synonyms: (6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-1-piperidinyl-methanone; 1-[(6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)carbonyl]piperidine

Database IDs

• CAS Number: 878208-57-2
• PubChem SID: 162263110
• PubChem CID: 59008170

CALCULATED PROPERTIES

• Acid pKa: 16.620926
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6234488
• LogD (pH = 7.4): 2.6234488
• Log P: 2.6234488
• Molar Refractivity: 70.2357 cm^3
• Polarizability: 27.007145 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - F591020

Intermediate in the preparation of hydroxylated Nebivolol metabolites.