1-(6-oxopiperazine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 593314
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)NC(=O)CNC1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C1CNCC(=O)N1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c18-12-17(13-4-2-1-3-5-13)6-8-21(9-7-17)16(23)14-10-19-11-15(22)20-14/h1-5,14,19H,6-11H2,(H,20,22)
• InChIKey: AHWREWNOPXRONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxopiperazine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-(6-oxopiperazine-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(6-oxopiperazin-2-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.269616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.215653
• LogD (pH = 7.4): -0.35549793
• Log P: -0.31845975
• Molar Refractivity: 84.9306 cm^3
• Polarizability: 32.92343 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.34
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 2