2-ethoxy-6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 789692
• Molecular Formular: C22H24F3NO3
• Molecular Mass: 407.4260696
• Monoisotopic Mass: 407.17082829
• SMILES: C(c1cc(C(=O)C2CN(Cc3c(c(OCC)ccc3)O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO3/c1-2-29-19-10-4-7-17(21(19)28)14-26-11-5-8-16(13-26)20(27)15-6-3-9-18(12-15)22(23,24)25/h3-4,6-7,9-10,12,16,28H,2,5,8,11,13-14H2,1H3
• InChIKey: PNTBUADRDKJBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-ethoxy-6-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• Synonyms: [1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8319612
• LogD (pH = 7.4): 3.5748308
• Log P: 4.302069
• Molar Refractivity: 105.8121 cm^3
• Polarizability: 39.63092 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.33971

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.81
• LOG S: -5.01
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4