3-{[2-(1-benzyl-3-oxopiperazin-2-yl)acetamido]methyl}-N-methylbenzamide

• ChemBase ID: 598398
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(C(=O)NC)ccc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-23-21(28)18-9-5-8-17(12-18)14-25-20(27)13-19-22(29)24-10-11-26(19)15-16-6-3-2-4-7-16/h2-9,12,19H,10-11,13-15H2,1H3,(H,23,28)(H,24,29)(H,25,27)
• InChIKey: JJHODLOVYYFWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.938986
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37503564
• LogD (pH = 7.4): 0.7128013
• Log P: 0.7803097
• Molar Refractivity: 111.2711 cm^3
• Polarizability: 42.539978 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.39
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7