4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-ol

• ChemBase ID: 474176
• Molecular Formular: C18H26F3NO
• Molecular Mass: 329.4003496
• Monoisotopic Mass: 329.19664912
• SMILES: C(c1cc(CCC2CN(CCC2)CCCCO)ccc1)(F)(F)F
• Canonical SMILES: OCCCCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H26F3NO/c19-18(20,21)17-7-3-5-15(13-17)8-9-16-6-4-11-22(14-16)10-1-2-12-23/h3,5,7,13,16,23H,1-2,4,6,8-12,14H2
• InChIKey: HCEQBEBRLLOVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-ol
• Synonyms: 4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7473771
• LogD (pH = 7.4): 1.7618139
• Log P: 4.1935186
• Molar Refractivity: 87.6747 cm^3
• Polarizability: 32.89347 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -4.23
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8