N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide

• ChemBase ID: 464085
• Molecular Formular: C16H18ClF2N3O2
• Molecular Mass: 357.7828264
• Monoisotopic Mass: 357.10556095
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1c(c(cc(c1)F)F)Cl
• Canonical SMILES: Fc1cc(NC(=O)N2CCN(C(=O)C2)C2CCCC2)c(c(c1)F)Cl
• InChI: InChI=1S/C16H18ClF2N3O2/c17-15-12(19)7-10(18)8-13(15)20-16(24)21-5-6-22(14(23)9-21)11-3-1-2-4-11/h7-8,11H,1-6,9H2,(H,20,24)
• InChIKey: JNCXCEABFZSPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• Synonyms: N-(2-chloro-3,5-difluorophenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5157807
• LogD (pH = 7.4): 2.5157511
• Log P: 2.5157812
• Molar Refractivity: 86.7731 cm^3
• Polarizability: 32.292816 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -4.14
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2