1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase ID: 827274
• Molecular Formular: C23H26F3NO3
• Molecular Mass: 421.4526496
• Monoisotopic Mass: 421.18647836
• SMILES: C(c1c(CC2(CCN(C(=O)CCOc3ccccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCOc1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3NO3/c24-23(25,26)20-9-5-4-6-18(20)16-22(17-28)11-13-27(14-12-22)21(29)10-15-30-19-7-2-1-3-8-19/h1-9,28H,10-17H2
• InChIKey: JNRGWDMVWDMDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-phenoxypropan-1-one
• Synonyms: {1-(3-phenoxypropanoyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7838624
• LogD (pH = 7.4): 3.7838624
• Log P: 3.7838624
• Molar Refractivity: 108.5309 cm^3
• Polarizability: 41.053448 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -4.67
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7