N-[1-(2-phenylethyl)piperidin-3-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 539296
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(CC(NC(=O)CCc2nccnc2)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1nccnc1
• InChI: InChI=1S/C20H26N4O/c25-20(9-8-18-15-21-11-12-22-18)23-19-7-4-13-24(16-19)14-10-17-5-2-1-3-6-17/h1-3,5-6,11-12,15,19H,4,7-10,13-14,16H2,(H,23,25)
• InChIKey: GQVNTQWDJYPGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-3-(pyrazin-2-yl)propanamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-3-(2-pyrazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.435726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.443149
• LogD (pH = 7.4): 0.31277886
• Log P: 1.4082108
• Molar Refractivity: 98.5458 cm^3
• Polarizability: 38.47718 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.14
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7