(4S)-4-acetamido-5-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide

• ChemBase ID: 553617
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCC(=O)N)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)CCC(=O)N
• InChI: InChI=1S/C18H24N4O4/c1-12-3-5-14(6-4-12)22-10-9-21(11-17(22)25)18(26)15(20-13(2)23)7-8-16(19)24/h3-6,15H,7-11H2,1-2H3,(H2,19,24)(H,20,23)/t15-/m0/s1
• InChIKey: DRHWEBPWPXDQJX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-acetamido-5-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide
• IUPAC Traditional name: (4S)-4-acetamido-5-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-5-oxopentanamide
• Synonyms: (4S)-4-(acetylamino)-5-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-5-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.592011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1613009
• LogD (pH = 7.4): -1.1613033
• Log P: -1.1613008
• Molar Refractivity: 94.7193 cm^3
• Polarizability: 36.50734 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.94
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 6