N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase ID: 691567
• Molecular Formular: C19H25F3N2O2
• Molecular Mass: 370.4092096
• Monoisotopic Mass: 370.18681271
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)C(=O)C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)C(=O)C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(25)18(26)23(2)13-16-7-10-24(11-8-16)9-6-15-4-3-5-17(12-15)19(20,21)22/h3-5,12,16H,6-11,13H2,1-2H3
• InChIKey: CHQMLJWBVCHBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide
• Synonyms: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.764307
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4051696
• LogD (pH = 7.4): 2.1786675
• Log P: 3.0846732
• Molar Refractivity: 95.2157 cm^3
• Polarizability: 35.475834 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.35
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6