3-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanamide

• ChemBase ID: 497520
• Molecular Formular: C17H21F3N4O3
• Molecular Mass: 386.3688496
• Monoisotopic Mass: 386.15657521
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)N)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCC(=O)N
• InChI: InChI=1S/C17H21F3N4O3/c18-17(19,20)12-3-1-2-11(8-12)10-24-7-6-23-16(27)13(24)9-15(26)22-5-4-14(21)25/h1-3,8,13H,4-7,9-10H2,(H2,21,25)(H,22,26)(H,23,27)
• InChIKey: VLUCFDCHPAOADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanamide
• IUPAC Traditional name: 3-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanamide
• Synonyms: N~3~-({3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.564463
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4834939
• LogD (pH = 7.4): -0.23686102
• Log P: -0.2325779
• Molar Refractivity: 91.2633 cm^3
• Polarizability: 34.40033 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.2
• LOG S: -2.3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8