N-(4-{2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]acetamido}phenyl)-N-methylacetamide

• ChemBase ID: 538764
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)CC(=O)Nc1ccc(N(C(=O)C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CN1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-16(27)25(2)19-10-8-18(9-11-19)24-21(28)15-26-13-12-23-22(29)20(26)14-17-6-4-3-5-7-17/h3-11,20H,12-15H2,1-2H3,(H,23,29)(H,24,28)/t20-/m0/s1
• InChIKey: VZZMKIXMWSXGAR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]acetamido}phenyl)-N-methylacetamide
• IUPAC Traditional name: N-(4-{2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]acetamido}phenyl)-N-methylacetamide
• Synonyms: N-{4-[acetyl(methyl)amino]phenyl}-2-[(2S)-2-benzyl-3-oxopiperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0471106
• LogD (pH = 7.4): 1.1510135
• Log P: 1.1525135
• Molar Refractivity: 112.2763 cm^3
• Polarizability: 42.737114 Å^3
• Polar Surface Area: 81.75 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: 1.88
• LOG S: -3.68
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6