N-[(2S)-4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide

• ChemBase ID: 701013
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CC(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCN(C(=O)C1)c1ccccc1)NC(=O)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)11-16(19-14(3)22)18(24)20-9-10-21(17(23)12-20)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3,(H,19,22)/t16-/m0/s1
• InChIKey: KYLODVGHIAVCIF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
• Synonyms: N-{(1S)-3-methyl-1-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]butyl}acetamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.02

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.794639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7394813
• LogD (pH = 7.4): 0.7394797
• Log P: 0.7394813
• Molar Refractivity: 90.7391 cm^3
• Polarizability: 35.32476 Å^3
• Polar Surface Area: 69.72 Å^2