N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 425027
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C16H23N3O2/c1-17-15(20)12-14-16(21)18-9-11-19(14)10-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,20)(H,18,21)
• InChIKey: SFACLSZUVOXYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9472106
• LogD (pH = 7.4): 0.5178743
• Log P: 0.71475005
• Molar Refractivity: 82.0394 cm^3
• Polarizability: 31.881943 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.19
• LOG S: -2.78
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6