N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 378304
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCC1CC1
• InChI: InChI=1S/C17H21F2N3O2/c18-13-4-3-12(7-14(13)19)10-22-6-5-20-17(24)15(22)8-16(23)21-9-11-1-2-11/h3-4,7,11,15H,1-2,5-6,8-10H2,(H,20,24)(H,21,23)
• InChIKey: JUYIOODDNIMDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(cyclopropylmethyl)-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.782463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8721987
• LogD (pH = 7.4): 1.0447787
• Log P: 1.0475013
• Molar Refractivity: 85.0582 cm^3
• Polarizability: 32.496044 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -1.72
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6