N-(2,5-difluorophenyl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide

• ChemBase ID: 787525
• Molecular Formular: C15H20F2N4O3S
• Molecular Mass: 374.4061064
• Monoisotopic Mass: 374.12241796
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(ccc2F)F)CC1)N1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N1CCCC1)Nc1cc(F)ccc1F
• InChI: InChI=1S/C15H20F2N4O3S/c16-12-3-4-13(17)14(11-12)18-15(22)19-7-9-21(10-8-19)25(23,24)20-5-1-2-6-20/h3-4,11H,1-2,5-10H2,(H,18,22)
• InChIKey: MVUDXYLJAJJEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-4-(pyrrolidine-1-sulfonyl)piperazine-1-carboxamide
• Synonyms: N-(2,5-difluorophenyl)-4-(pyrrolidin-1-ylsulfonyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.183892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5763129
• LogD (pH = 7.4): 0.5762467
• Log P: 0.57631457
• Molar Refractivity: 89.8553 cm^3
• Polarizability: 34.179153 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.34
• LOG S: -2.95
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 1