3-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}phenol

• ChemBase ID: 831126
• Molecular Formular: C20H21F2NO2
• Molecular Mass: 345.3830464
• Monoisotopic Mass: 345.15403536
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H21F2NO2/c21-18-7-2-8-19(22)17(18)10-9-14-4-3-11-23(13-14)20(25)15-5-1-6-16(24)12-15/h1-2,5-8,12,14,24H,3-4,9-11,13H2
• InChIKey: APJWRSZXGMXRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}phenol
• Synonyms: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4911494
• LogD (pH = 7.4): 4.475199
• Log P: 4.491357
• Molar Refractivity: 93.2541 cm^3
• Polarizability: 34.798183 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.7
• LOG S: -4.3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4