3-[methyl(2-phenylethyl)amino]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 410358
• Molecular Formular: C22H26F3N3O
• Molecular Mass: 405.4565496
• Monoisotopic Mass: 405.20279713
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C22H26F3N3O/c1-27(15-13-17-8-3-2-4-9-17)18-10-7-14-28(16-18)21(29)26-20-12-6-5-11-19(20)22(23,24)25/h2-6,8-9,11-12,18H,7,10,13-16H2,1H3,(H,26,29)
• InChIKey: NOTHZXBVDRUGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(2-phenylethyl)amino]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[methyl(2-phenylethyl)amino]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-[methyl(2-phenylethyl)amino]-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 4.36
• LOG S: -5.4

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.147345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5122608
• LogD (pH = 7.4): 3.1175687
• Log P: 4.6999545
• Molar Refractivity: 109.9627 cm^3
• Polarizability: 40.512535 Å^3
• Polar Surface Area: 35.58 Å^2