4-[(3,5-dichloropyridin-4-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 565608
• Molecular Formular: C17H17Cl2FN4O
• Molecular Mass: 383.2474832
• Monoisotopic Mass: 382.07634476
• SMILES: c1(CN2CC(C(=O)Nc3ccc(F)cc3)NCC2)c(Cl)cncc1Cl
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(Cl)cncc1Cl)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H17Cl2FN4O/c18-14-7-21-8-15(19)13(14)9-24-6-5-22-16(10-24)17(25)23-12-3-1-11(20)2-4-12/h1-4,7-8,16,22H,5-6,9-10H2,(H,23,25)
• InChIKey: FPZUWOCCTCSVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dichloropyridin-4-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-[(3,5-dichloropyridin-4-yl)methyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• Synonyms: 4-[(3,5-dichloro-4-pyridinyl)methyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6987388
• LogD (pH = 7.4): 2.3079655
• Log P: 2.6360745
• Molar Refractivity: 97.1324 cm^3
• Polarizability: 37.1047 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -4.11
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4