2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)phenol

• ChemBase ID: 852437
• Molecular Formular: C21H22F3NO2
• Molecular Mass: 377.4000896
• Monoisotopic Mass: 377.16026361
• SMILES: C(=O)(N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO2/c22-21(23,24)17-7-3-5-15(13-17)10-11-16-6-4-12-25(14-16)20(27)18-8-1-2-9-19(18)26/h1-3,5,7-9,13,16,26H,4,6,10-12,14H2
• InChIKey: DQKRVGDUXKBSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.175974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7328935
• LogD (pH = 7.4): 5.667065
• Log P: 5.733802
• Molar Refractivity: 98.795 cm^3
• Polarizability: 36.454964 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.48
• LOG S: -5.2
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5