2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide

• ChemBase ID: 843021
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C1(CC(=O)N(Cc2c3ncccc3ccc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc2c1nccc2)C)C1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-25(15-17-7-4-6-16-8-5-11-23-21(16)17)20(27)14-19-22(28)24-12-13-26(19)18-9-2-3-10-18/h4-8,11,18-19H,2-3,9-10,12-15H2,1H3,(H,24,28)
• InChIKey: VPMYWNRVILLPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-(quinolin-8-ylmethyl)acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-(8-quinolinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29638064
• LogD (pH = 7.4): 1.3587396
• Log P: 1.7175528
• Molar Refractivity: 107.9146 cm^3
• Polarizability: 43.371597 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.61
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5