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

• ChemBase ID: 484985
• Molecular Formular: C24H28F3N3O
• Molecular Mass: 431.4938296
• Monoisotopic Mass: 431.21844719
• SMILES: C(=O)(N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O/c1-18-6-2-3-10-22(18)23(31)30-11-5-9-21(17-30)29-14-12-28(13-15-29)20-8-4-7-19(16-20)24(25,26)27/h2-4,6-8,10,16,21H,5,9,11-15,17H2,1H3
• InChIKey: ZKPATPJMAWFPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8729563
• LogD (pH = 7.4): 4.518803
• Log P: 4.884957
• Molar Refractivity: 117.7236 cm^3
• Polarizability: 43.266376 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.35
• LOG S: -5.67
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3