4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 463677
• Molecular Formular: C20H22F3N3O
• Molecular Mass: 377.4033896
• Monoisotopic Mass: 377.171497
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-6-2-1-5-15(17)8-7-14-4-3-11-26(13-14)19(27)16-9-10-25-18(24)12-16/h1-2,5-6,9-10,12,14H,3-4,7-8,11,13H2,(H2,24,25)
• InChIKey: RWWXPMOACAZLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: 4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)pyridin-2-amine
• Synonyms: 4-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.813689
• LogD (pH = 7.4): 3.9334452
• Log P: 3.9352262
• Molar Refractivity: 99.6711 cm^3
• Polarizability: 36.114487 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.42
• LOG S: -4.87
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 5