N-[3-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 428701
• Molecular Formular: C25H27F3N4OS
• Molecular Mass: 488.5682896
• Monoisotopic Mass: 488.18576716
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NC(Cc4scnc4)C)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4OS/c1-17(12-23-15-29-16-34-23)30-20-8-10-32(11-9-20)22-7-3-6-21(14-22)31-24(33)18-4-2-5-19(13-18)25(26,27)28/h2-7,13-17,20,30H,8-12H2,1H3,(H,31,33)
• InChIKey: SHTFADDJNBGPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[3-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• Synonyms: N-[3-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7087398
• LogD (pH = 7.4): 2.5885212
• Log P: 4.915723
• Molar Refractivity: 131.0395 cm^3
• Polarizability: 47.89814 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.15
• LOG S: -6.67
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7