N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase ID: 742340
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: C(=O)(NC(c1ccc(cc1)F)CO)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H27FN2O3/c20-16-3-1-14(2-4-16)18(13-23)21-19(24)15-5-9-22(10-6-15)17-7-11-25-12-8-17/h1-4,15,17-18,23H,5-13H2,(H,21,24)
• InChIKey: XIPWLQQGORCPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8667965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5457664
• LogD (pH = 7.4): -1.4068577
• Log P: 0.8780398
• Molar Refractivity: 94.3559 cm^3
• Polarizability: 36.53776 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -4.01
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5