4-[4-(cyclopentylmethyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 500250
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(C(=O)CN(CC1)CC1CCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)CC1CCCC1
• InChI: InChI=1S/C17H21N3O/c18-11-14-5-7-16(8-6-14)20-10-9-19(13-17(20)21)12-15-3-1-2-4-15/h5-8,15H,1-4,9-10,12-13H2
• InChIKey: AWNRXFFZTGTLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(cyclopentylmethyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(cyclopentylmethyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 4-[4-(cyclopentylmethyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.540112
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82632136
• LogD (pH = 7.4): 2.1796362
• Log P: 2.3208065
• Molar Refractivity: 82.3625 cm^3
• Polarizability: 31.837906 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.06
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3