4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]butan-1-one

• ChemBase ID: 542640
• Molecular Formular: C13H22F3NO3
• Molecular Mass: 297.3138896
• Monoisotopic Mass: 297.15517823
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C13H22F3NO3/c1-20-8-6-12(10-18)4-2-7-17(9-12)11(19)3-5-13(14,15)16/h18H,2-10H2,1H3
• InChIKey: QOBSMVIVDHPZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4,4,4-trifluoro-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]butan-1-one
• Synonyms: [3-(2-methoxyethyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71591467
• LogD (pH = 7.4): 0.715915
• Log P: 0.7159151
• Molar Refractivity: 68.3378 cm^3
• Polarizability: 25.909605 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -2.0
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7