N-[3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethoxy)phenyl]propanamide

• ChemBase ID: 338998
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)COc2cc(NC(=O)CC)ccc2)CCN(CC1)CCc1ccncc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C22H28N4O3/c1-2-21(27)24-19-4-3-5-20(16-19)29-17-22(28)26-14-12-25(13-15-26)11-8-18-6-9-23-10-7-18/h3-7,9-10,16H,2,8,11-15,17H2,1H3,(H,24,27)
• InChIKey: CUMSKAHEMQRTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethoxy)phenyl]propanamide
• Synonyms: N-(3-{2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.095452115
• LogD (pH = 7.4): 1.408647
• Log P: 1.5147951
• Molar Refractivity: 112.9721 cm^3
• Polarizability: 43.083458 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -2.6
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8