2-(1-benzyl-3-oxopiperazin-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide

• ChemBase ID: 656002
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CO)CCCC1)Cc1ccccc1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1N(CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-14-19(8-4-5-9-19)21-17(24)12-16-18(25)20-10-11-22(16)13-15-6-2-1-3-7-15/h1-3,6-7,16,23H,4-5,8-14H2,(H,20,25)(H,21,24)
• InChIKey: COWTVCAOWGNCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.913012
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42667267
• LogD (pH = 7.4): 0.5235349
• Log P: 0.5698888
• Molar Refractivity: 95.2785 cm^3
• Polarizability: 37.378067 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.88
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6