3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 721631
• Molecular Formular: C19H24F3N3O3
• Molecular Mass: 399.4073696
• Monoisotopic Mass: 399.1769763
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O3/c20-19(21,22)15-4-1-3-14(11-15)13-25-7-5-23-18(27)16(25)12-17(26)24-6-2-9-28-10-8-24/h1,3-4,11,16H,2,5-10,12-13H2,(H,23,27)
• InChIKey: YXFYXNCSIMLPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• Synonyms: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.664621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64917046
• LogD (pH = 7.4): 0.9196657
• Log P: 0.92450404
• Molar Refractivity: 97.4937 cm^3
• Polarizability: 36.758835 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.44
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5