4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 682137
• Molecular Formular: C20H24F3N5O2
• Molecular Mass: 423.4320696
• Monoisotopic Mass: 423.18820969
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c21-20(22,23)14-3-1-4-15(11-14)26-7-9-27(10-8-26)16-5-2-6-28(13-16)18(29)17-12-24-19(30)25-17/h1,3-4,11-12,16H,2,5-10,13H2,(H2,24,25,30)
• InChIKey: IURQZGPDEGLFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-1,3-dihydroimidazol-2-one
• Synonyms: 4-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)carbonyl]-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.089247696
• LogD (pH = 7.4): 1.5788729
• Log P: 1.8252351
• Molar Refractivity: 107.0181 cm^3
• Polarizability: 39.20465 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -5.09
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4