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

• ChemBase ID: 529836
• Molecular Formular: C23H27F3N2O
• Molecular Mass: 404.4684896
• Monoisotopic Mass: 404.20754815
• SMILES: C(c1cc(CCN2CC(CN(C(=O)c3ccccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccccc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O/c1-27(22(29)20-9-3-2-4-10-20)16-19-8-6-13-28(17-19)14-12-18-7-5-11-21(15-18)23(24,25)26/h2-5,7,9-11,15,19H,6,8,12-14,16-17H2,1H3
• InChIKey: DPVQROISIRWLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4829155
• LogD (pH = 7.4): 3.0693707
• Log P: 4.6911845
• Molar Refractivity: 110.4414 cm^3
• Polarizability: 40.991066 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.09
• LOG S: -5.35
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6