1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase ID: 702321
• Molecular Formular: C14H22F3NO2
• Molecular Mass: 293.3251896
• Monoisotopic Mass: 293.16026361
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCC(F)(F)F)CC1CC1
• InChI: InChI=1S/C14H22F3NO2/c15-14(16,17)6-4-12(20)18-7-1-5-13(9-18,10-19)8-11-2-3-11/h11,19H,1-10H2
• InChIKey: MPHFRTLWCLVGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• Synonyms: [3-(cyclopropylmethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7773286
• LogD (pH = 7.4): 1.777329
• Log P: 1.7773291
• Molar Refractivity: 69.0053 cm^3
• Polarizability: 26.248343 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -3.17
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6