4-cyclopentyl-N-[3-(4-fluorophenyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 677094
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H24FN3O2/c23-18-10-8-16(9-11-18)17-4-3-5-19(14-17)24-22(28)25-12-13-26(21(27)15-25)20-6-1-2-7-20/h3-5,8-11,14,20H,1-2,6-7,12-13,15H2,(H,24,28)
• InChIKey: KAUYIWCBEYDJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[3-(4-fluorophenyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 4-cyclopentyl-N-[3-(4-fluorophenyl)phenyl]-3-oxopiperazine-1-carboxamide
• Synonyms: 4-cyclopentyl-N-(4'-fluorobiphenyl-3-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4162598
• LogD (pH = 7.4): 3.4162593
• Log P: 3.4162598
• Molar Refractivity: 106.8881 cm^3
• Polarizability: 41.41585 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -4.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3