2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol

• ChemBase ID: 610811
• Molecular Formular: C20H21F2NO3
• Molecular Mass: 361.3824464
• Monoisotopic Mass: 361.14894998
• SMILES: C(=O)(c1c(O)cccc1O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Oc1cccc(c1C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C20H21F2NO3/c21-15-9-8-13(11-16(15)22)6-7-14-3-2-10-23(12-14)20(26)19-17(24)4-1-5-18(19)25/h1,4-5,8-9,11,14,24-25H,2-3,6-7,10,12H2
• InChIKey: MDLGEKUMXXXUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol
• IUPAC Traditional name: 2-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzene-1,3-diol
• Synonyms: 2-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,3-benzenediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.023402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4865017
• LogD (pH = 7.4): 5.394871
• Log P: 5.4877915
• Molar Refractivity: 95.235 cm^3
• Polarizability: 35.444355 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -4.62
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4