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

• ChemBase ID: 325400
• Molecular Formular: C18H26F3NO
• Molecular Mass: 329.4003496
• Monoisotopic Mass: 329.19664912
• SMILES: C(c1c(CCC2CN(CCC2)CCCCO)cccc1)(F)(F)F
• Canonical SMILES: OCCCCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H26F3NO/c19-18(20,21)17-8-2-1-7-16(17)10-9-15-6-5-12-22(14-15)11-3-4-13-23/h1-2,7-8,15,23H,3-6,9-14H2
• InChIKey: ASOZNSONVFRYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7542693
• LogD (pH = 7.4): 1.81182
• Log P: 4.1935186
• Molar Refractivity: 87.6747 cm^3
• Polarizability: 32.89427 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