N-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxopropanamide

• ChemBase ID: 495937
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(N1CCN(CC1)CC(C)C)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: CC(CN1CCN(CC1)C(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-14(2)13-20-8-10-21(11-9-20)18(23)12-17(22)19-16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,19,22)
• InChIKey: DSXOCRLQDKPVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxopropanamide
• IUPAC Traditional name: N-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxopropanamide
• Synonyms: 3-(4-isobutylpiperazin-1-yl)-N-(4-methylphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07696624
• LogD (pH = 7.4): 1.6818305
• Log P: 2.3484383
• Molar Refractivity: 93.7162 cm^3
• Polarizability: 35.551342 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.31
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5