2-methoxy-4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenol

• ChemBase ID: 474118
• Molecular Formular: C24H31F3N2O2
• Molecular Mass: 436.5103496
• Monoisotopic Mass: 436.2337629
• SMILES: C(c1cc(CCN2CC(CN(Cc3cc(c(cc3)O)OC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1O)CN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H31F3N2O2/c1-28(15-19-8-9-22(30)23(14-19)31-2)16-20-6-4-11-29(17-20)12-10-18-5-3-7-21(13-18)24(25,26)27/h3,5,7-9,13-14,20,30H,4,6,10-12,15-17H2,1-2H3
• InChIKey: NLCXYBYOMZRXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenol
• IUPAC Traditional name: 2-methoxy-4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenol
• Synonyms: 2-methoxy-4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.588054
• LogD (pH = 7.4): 2.1263807
• Log P: 4.2817907
• Molar Refractivity: 118.5564 cm^3
• Polarizability: 44.644943 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.64
• LOG S: -4.8
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7