4-(4-fluorophenyl)-1-(oxane-4-carbonyl)piperidin-4-ol

• ChemBase ID: 847085
• Molecular Formular: C17H22FNO3
• Molecular Mass: 307.3598832
• Monoisotopic Mass: 307.15837179
• SMILES: N1(C(=O)C2CCOCC2)CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H22FNO3/c18-15-3-1-14(2-4-15)17(21)7-9-19(10-8-17)16(20)13-5-11-22-12-6-13/h1-4,13,21H,5-12H2
• InChIKey: YYCCZPHFPROWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-(oxane-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-(oxane-4-carbonyl)piperidin-4-ol
• Synonyms: 4-(4-fluorophenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94707227
• LogD (pH = 7.4): 0.9470728
• Log P: 0.947073
• Molar Refractivity: 81.4529 cm^3
• Polarizability: 31.339882 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.48
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2