5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]piperidin-1-yl}phenyl)pentanamide

• ChemBase ID: 367675
• Molecular Formular: C24H30F3N3O
• Molecular Mass: 433.5097096
• Monoisotopic Mass: 433.23409726
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC(F)(F)F)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC(F)(F)F)CCCCc1ccccc1
• InChI: InChI=1S/C24H30F3N3O/c25-24(26,27)18-28-20-14-16-30(17-15-20)22-12-10-21(11-13-22)29-23(31)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,20,28H,4-5,8-9,14-18H2,(H,29,31)
• InChIKey: WTOYVFDZYKMSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]piperidin-1-yl}phenyl)pentanamide
• IUPAC Traditional name: 5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]piperidin-1-yl}phenyl)pentanamide
• Synonyms: 5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]-1-piperidinyl}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.804376
• LogD (pH = 7.4): 5.081006
• Log P: 5.0859003
• Molar Refractivity: 119.481 cm^3
• Polarizability: 44.19531 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.97
• LOG S: -6.88
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9