4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile

• ChemBase ID: 529082
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: N1(C(=O)CN(C(=O)c2ccc(C#N)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H17N3O3/c1-25-17-4-2-3-16(11-17)22-10-9-21(13-18(22)23)19(24)15-7-5-14(12-20)6-8-15/h2-8,11H,9-10,13H2,1H3
• InChIKey: UAMKOPJTMAFZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
• Synonyms: 4-{[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.89
• LOG S: -2.67
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 92.6234 cm^3
• Polarizability: 34.947643 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.286886
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5744895
• LogD (pH = 7.4): 1.5744895
• Log P: 1.5744895