1-[(4-chlorophenyl)methyl]-4-(3,5-difluoropyridine-2-carbonyl)piperazine

• ChemBase ID: 429873
• Molecular Formular: C17H16ClF2N3O
• Molecular Mass: 351.7782464
• Monoisotopic Mass: 351.09499627
• SMILES: c1(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ncc(cc1F)F
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H16ClF2N3O/c18-13-3-1-12(2-4-13)11-22-5-7-23(8-6-22)17(24)16-15(20)9-14(19)10-21-16/h1-4,9-10H,5-8,11H2
• InChIKey: QZRGSGUTFINFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-(3,5-difluoropyridine-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-(3,5-difluoropyridine-2-carbonyl)piperazine
• Synonyms: 1-(4-chlorobenzyl)-4-[(3,5-difluoro-2-pyridinyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.457778
• LogD (pH = 7.4): 2.8908741
• Log P: 2.9004574
• Molar Refractivity: 88.3012 cm^3
• Polarizability: 33.165756 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.47
• LOG S: -3.02