6-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-2-carboxamide

• ChemBase ID: 738451
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1C(C(=O)Nc2ccc(CCc3ncccc3)cc2)CNCC1=O
• Canonical SMILES: O=C1CNCC(N1)C(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C18H20N4O2/c23-17-12-19-11-16(22-17)18(24)21-15-8-5-13(6-9-15)4-7-14-3-1-2-10-20-14/h1-3,5-6,8-10,16,19H,4,7,11-12H2,(H,21,24)(H,22,23)
• InChIKey: AMVWQKODMGIQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}piperazine-2-carboxamide
• Synonyms: 6-oxo-N-[4-(2-pyridin-2-ylethyl)phenyl]piperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.999952
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3774025
• LogD (pH = 7.4): 0.8043828
• Log P: 0.84716105
• Molar Refractivity: 91.3926 cm^3
• Polarizability: 34.964054 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.05
• LOG S: -1.62
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5