N-methyl-N-[2-(2-methylphenyl)-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl]cyclobutanecarboxamide

• ChemBase ID: 645871
• Molecular Formular: C28H33F3N2O2
• Molecular Mass: 486.5690296
• Monoisotopic Mass: 486.24941297
• SMILES: N(C(=O)C1CCC1)(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1C)C)C1CCC1
• InChI: InChI=1S/C28H33F3N2O2/c1-19-7-3-4-8-22(19)18-25(32(2)26(34)21-9-5-10-21)20-13-15-33(16-14-20)27(35)23-11-6-12-24(17-23)28(29,30)31/h3-4,6-8,11-12,17,20-21,25H,5,9-10,13-16,18H2,1-2H3
• InChIKey: QCPNXEZSMRATJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0
• Log P: 4.54
• LOG S: -6.84
• Polar Surface Area: 40.62 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6740746
• LogD (pH = 7.4): 5.6740756
• Log P: 5.6740756
• Molar Refractivity: 131.523 cm^3
• Polarizability: 49.17426 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7