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

• ChemBase ID: 560178
• Molecular Formular: C16H21F2N3O2
• Molecular Mass: 325.3536464
• Monoisotopic Mass: 325.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC(NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H21F2N3O2/c1-10(2)20-15(22)8-14-16(23)19-5-6-21(14)9-11-3-4-12(17)13(18)7-11/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: MBXQWBGCQGRQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.792872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8786993
• LogD (pH = 7.4): 1.0378382
• Log P: 1.040307
• Molar Refractivity: 82.2836 cm^3
• Polarizability: 31.379856 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.21
• LOG S: -3.06
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5