5-(4-methylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 719398
• Molecular Formular: C19H24F3N3O2
• Molecular Mass: 383.4079696
• Monoisotopic Mass: 383.18206168
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-23-7-9-24(10-8-23)18(27)15-5-6-17(26)25(13-15)12-14-3-2-4-16(11-14)19(20,21)22/h2-4,11,15H,5-10,12-13H2,1H3
• InChIKey: KWHGRUJYBWVMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 5-(4-methylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• Synonyms: 5-[(4-methyl-1-piperazinyl)carbonyl]-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11185581
• LogD (pH = 7.4): 1.4296296
• Log P: 1.5571381
• Molar Refractivity: 96.0935 cm^3
• Polarizability: 36.00318 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -1.38
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3