N-(4-fluorophenyl)-1-[3-(pyridin-3-yl)propanoyl]piperazine-2-carboxamide

• ChemBase ID: 861064
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H21FN4O2/c20-15-4-6-16(7-5-15)23-19(26)17-13-22-10-11-24(17)18(25)8-3-14-2-1-9-21-12-14/h1-2,4-7,9,12,17,22H,3,8,10-11,13H2,(H,23,26)
• InChIKey: MZNWDVKPIAYUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[3-(pyridin-3-yl)propanoyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[3-(pyridin-3-yl)propanoyl]piperazine-2-carboxamide
• Synonyms: N-(4-fluorophenyl)-1-[3-(3-pyridinyl)propanoyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4549062
• LogD (pH = 7.4): 1.0414875
• Log P: 1.209315
• Molar Refractivity: 96.5043 cm^3
• Polarizability: 36.638706 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -1.71
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5