1-{4-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol

• ChemBase ID: 389111
• Molecular Formular: C25H30F3N3O3
• Molecular Mass: 477.5192096
• Monoisotopic Mass: 477.2239265
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4cc(OC(F)(F)F)ccc4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C25H30F3N3O3/c26-25(27,28)34-23-5-1-3-18(15-23)16-29-20-10-13-30(14-11-20)21-8-6-19(7-9-21)24(33)31-12-2-4-22(32)17-31/h1,3,5-9,15,20,22,29,32H,2,4,10-14,16-17H2
• InChIKey: DTALSTLMTILBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• IUPAC Traditional name: 1-{4-[4-({[3-(trifluoromethoxy)phenyl]methyl}amino)piperidin-1-yl]benzoyl}piperidin-3-ol
• Synonyms: 1-[4-(4-{[3-(trifluoromethoxy)benzyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7754479
• LogD (pH = 7.4): 1.8419315
• Log P: 3.9540875
• Molar Refractivity: 120.7012 cm^3
• Polarizability: 46.56601 Å^3
• Polar Surface Area: 65.04 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: 3.62
• LOG S: -5.9
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6