3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 483879
• Molecular Formular: C20H23F2NO
• Molecular Mass: 331.3995264
• Monoisotopic Mass: 331.1747708
• SMILES: N1(Cc2cc(O)ccc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2NO/c21-19-9-8-15(12-20(19)22)6-7-16-4-2-10-23(13-16)14-17-3-1-5-18(24)11-17/h1,3,5,8-9,11-12,16,24H,2,4,6-7,10,13-14H2
• InChIKey: GCYCYAPRMBUXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 3-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenol
• Synonyms: 3-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.58477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9724488
• LogD (pH = 7.4): 3.5930626
• Log P: 4.70881
• Molar Refractivity: 92.925 cm^3
• Polarizability: 35.279835 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.5
• LOG S: -3.87
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5