2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 861621
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C23H30N4O2/c1-18(2)15-27(17-20-10-6-7-11-24-20)22(28)14-21-23(29)25-12-13-26(21)16-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,25,29)
• InChIKey: FDPLBFQYQJCMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-isobutyl-N-(pyridin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.136072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9656591
• LogD (pH = 7.4): 1.9836956
• Log P: 2.037772
• Molar Refractivity: 113.2578 cm^3
• Polarizability: 44.33334 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.31
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8