2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide

• ChemBase ID: 724293
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)CCC
• InChI: InChI=1S/C19H28FN3O2/c1-3-10-22(11-4-2)18(24)13-17-19(25)21-9-12-23(17)14-15-5-7-16(20)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3,(H,21,25)
• InChIKey: QSMBZPFGQDOBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide
• Synonyms: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N,N-dipropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5880275
• LogD (pH = 7.4): 2.0941472
• Log P: 2.1065588
• Molar Refractivity: 96.3417 cm^3
• Polarizability: 37.1477 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.96
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8