N-(2-methoxypyridin-3-yl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-2-carboxamide

• ChemBase ID: 470835
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C(=O)(C1NCCN(C1)C/C=C/c1ccccc1)Nc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1NC(=O)C1NCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-26-20-17(10-5-11-22-20)23-19(25)18-15-24(14-12-21-18)13-6-9-16-7-3-2-4-8-16/h2-11,18,21H,12-15H2,1H3,(H,23,25)/b9-6+
• InChIKey: FQLXWEPLILXJMH-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxypyridin-3-yl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-2-carboxamide
• IUPAC Traditional name: N-(2-methoxypyridin-3-yl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-2-carboxamide
• Synonyms: N-(2-methoxy-3-pyridinyl)-4-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.068337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0030337246
• LogD (pH = 7.4): 1.7397652
• Log P: 2.3319852
• Molar Refractivity: 104.4017 cm^3
• Polarizability: 39.636726 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -3.74
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6