4-(2-benzyl-3-oxopiperazine-1-carbonyl)benzonitrile

• ChemBase ID: 615663
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C19H17N3O2/c20-13-15-6-8-16(9-7-15)19(24)22-11-10-21-18(23)17(22)12-14-4-2-1-3-5-14/h1-9,17H,10-12H2,(H,21,23)
• InChIKey: SOHDRJNKGHNWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzyl-3-oxopiperazine-1-carbonyl)benzonitrile
• IUPAC Traditional name: 4-(2-benzyl-3-oxopiperazine-1-carbonyl)benzonitrile
• Synonyms: 4-[(2-benzyl-3-oxo-1-piperazinyl)carbonyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.958516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0756168
• LogD (pH = 7.4): 2.075616
• Log P: 2.0756168
• Molar Refractivity: 90.5988 cm^3
• Polarizability: 34.27082 Å^3
• Polar Surface Area: 73.2 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.49
• Polar Surface Area: 73.2 Å^2