1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 465301
• Molecular Formular: C21H32F3N3
• Molecular Mass: 383.4940896
• Monoisotopic Mass: 383.2548327
• SMILES: C(c1cc(N2CCN(C3CN(CC(C)(C)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C21H32F3N3/c1-20(2,3)16-25-9-5-8-19(15-25)27-12-10-26(11-13-27)18-7-4-6-17(14-18)21(22,23)24/h4,6-7,14,19H,5,8-13,15-16H2,1-3H3
• InChIKey: NPGDDFPJXYSQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(2,2-dimethylpropyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[1-(2,2-dimethylpropyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3401666
• LogD (pH = 7.4): 2.454588
• Log P: 4.9127707
• Molar Refractivity: 105.883 cm^3
• Polarizability: 39.77448 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.53
• LOG S: -4.04
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4