{3-[(2,4-difluorophenyl)methyl]-1-(furan-3-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 317249
• Molecular Formular: C18H19F2NO3
• Molecular Mass: 335.3451664
• Monoisotopic Mass: 335.13329991
• SMILES: C(=O)(N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)c1cocc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cocc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2NO3/c19-15-3-2-13(16(20)8-15)9-18(12-22)5-1-6-21(11-18)17(23)14-4-7-24-10-14/h2-4,7-8,10,22H,1,5-6,9,11-12H2
• InChIKey: CXGSELVONXPZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-difluorophenyl)methyl]-1-(furan-3-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2,4-difluorophenyl)methyl]-1-(furan-3-carbonyl)piperidin-3-yl}methanol
• Synonyms: [3-(2,4-difluorobenzyl)-1-(3-furoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5878289
• LogD (pH = 7.4): 2.5878289
• Log P: 2.5878289
• Molar Refractivity: 85.3584 cm^3
• Polarizability: 31.84958 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.53
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4