N-(3-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 505141
• Molecular Formular: C23H23F3N4O2
• Molecular Mass: 444.4495296
• Monoisotopic Mass: 444.17731066
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NCc4nocc4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCc1nocc1
• InChI: InChI=1S/C23H23F3N4O2/c24-23(25,26)17-4-1-3-16(13-17)22(31)28-19-5-2-6-21(14-19)30-10-7-18(8-11-30)27-15-20-9-12-32-29-20/h1-6,9,12-14,18,27H,7-8,10-11,15H2,(H,28,31)
• InChIKey: FWSMMEADHKSVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(3-{4-[(3-isoxazolylmethyl)amino]-1-piperidinyl}phenyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4445826
• LogD (pH = 7.4): 3.1796036
• Log P: 3.8652716
• Molar Refractivity: 117.6826 cm^3
• Polarizability: 42.53888 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -5.98
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6