3,3,3-trifluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide

• ChemBase ID: 823868
• Molecular Formular: C19H24F6N2O
• Molecular Mass: 410.3970792
• Monoisotopic Mass: 410.17928272
• SMILES: C(c1cc(CCN2CC(CN(C(=O)CC(F)(F)F)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)CC(F)(F)F)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F6N2O/c1-26(17(28)11-18(20,21)22)12-15-5-3-8-27(13-15)9-7-14-4-2-6-16(10-14)19(23,24)25/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3
• InChIKey: BVHHJCBVLJAXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide
• Synonyms: 3,3,3-trifluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890142
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68502456
• LogD (pH = 7.4): 2.2627919
• Log P: 3.8040154
• Molar Refractivity: 95.3303 cm^3
• Polarizability: 34.851166 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -4.98
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6