N-(3-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 474811
• Molecular Formular: C24H28F3N3O2
• Molecular Mass: 447.4932296
• Monoisotopic Mass: 447.21336181
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NC4CCOCC4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C24H28F3N3O2/c25-24(26,27)18-4-1-3-17(15-18)23(31)29-21-5-2-6-22(16-21)30-11-7-19(8-12-30)28-20-9-13-32-14-10-20/h1-6,15-16,19-20,28H,7-14H2,(H,29,31)
• InChIKey: ZONWDKFSPOKNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{3-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl}-3-(trifluoromethyl)benzamide
• Synonyms: N-{3-[4-(tetrahydro-2H-pyran-4-ylamino)-1-piperidinyl]phenyl}-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4196183
• LogD (pH = 7.4): 0.8202718
• Log P: 3.6559672
• Molar Refractivity: 120.6257 cm^3
• Polarizability: 44.243626 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -5.95
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5