2-[4-(3-hydroxynaphthalene-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 472978
• Molecular Formular: C22H17N3O3
• Molecular Mass: 371.38868
• Monoisotopic Mass: 371.12699142
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C#N)cccc3)CC2)cc2c(cc1O)cccc2
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C22H17N3O3/c23-13-17-7-3-4-8-19(17)25-10-9-24(14-21(25)27)22(28)18-11-15-5-1-2-6-16(15)12-20(18)26/h1-8,11-12,26H,9-10,14H2
• InChIKey: HXRQKJFLVZMQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-hydroxynaphthalene-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(3-hydroxynaphthalene-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-[4-(3-hydroxy-2-naphthoyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.940799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0665128
• LogD (pH = 7.4): 2.9591305
• Log P: 3.068072
• Molar Refractivity: 104.5913 cm^3
• Polarizability: 40.525833 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.33
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2