3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-(pyridin-3-yl)propanamide

• ChemBase ID: 315185
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)CN(CCC(=O)Nc2cnccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-26-17-7-3-2-6-16(17)23-12-11-22(14-19(23)25)10-8-18(24)21-15-5-4-9-20-13-15/h2-7,9,13H,8,10-12,14H2,1H3,(H,21,24)
• InChIKey: PCJSNQWIOFQAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-(pyridin-3-yl)propanamide
• Synonyms: 3-[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]-N-3-pyridinylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.111996815
• LogD (pH = 7.4): 0.5592321
• Log P: 0.56895006
• Molar Refractivity: 98.8645 cm^3
• Polarizability: 37.63392 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.32
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6