N-benzyl-N-(cyclobutylmethyl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 535836
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccc1)CC1CCC1)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O2/c29-23(28(17-20-8-4-9-20)16-19-6-2-1-3-7-19)14-22-24(30)26-12-13-27(22)18-21-10-5-11-25-15-21/h1-3,5-7,10-11,15,20,22H,4,8-9,12-14,16-18H2,(H,26,30)
• InChIKey: OMZACVMEUNBSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(cyclobutylmethyl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-benzyl-N-(cyclobutylmethyl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-benzyl-N-(cyclobutylmethyl)-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3622115
• LogD (pH = 7.4): 1.9223108
• Log P: 1.9371428
• Molar Refractivity: 116.5788 cm^3
• Polarizability: 45.444836 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: 3.04
• LOG S: -1.51
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8