4-(pyrrolidine-1-carbonyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidine

• ChemBase ID: 609865
• Molecular Formular: C23H32F3N3O
• Molecular Mass: 423.5148896
• Monoisotopic Mass: 423.24974732
• SMILES: C(c1cc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H32F3N3O/c24-23(25,26)20-5-3-4-18(16-20)17-27-12-8-21(9-13-27)28-14-6-19(7-15-28)22(30)29-10-1-2-11-29/h3-5,16,19,21H,1-2,6-15,17H2
• InChIKey: MHGKAUKUMDPKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidine
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidine
• Synonyms: 4-(1-pyrrolidinylcarbonyl)-1'-[3-(trifluoromethyl)benzyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1810627
• LogD (pH = 7.4): 0.5655205
• Log P: 2.9386148
• Molar Refractivity: 113.564 cm^3
• Polarizability: 42.83088 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.31
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4