4-phenyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonitrile

• ChemBase ID: 356510
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1noc(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H19N3O2/c23-16-22(18-9-5-2-6-10-18)11-13-25(14-12-22)21(26)19-15-20(27-24-19)17-7-3-1-4-8-17/h1-10,15H,11-14H2
• InChIKey: PSRJNCUVHIJTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-phenyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonitrile
• Synonyms: 4-phenyl-1-[(5-phenyl-3-isoxazolyl)carbonyl]-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4097383
• LogD (pH = 7.4): 3.4097383
• Log P: 3.4097383
• Molar Refractivity: 102.9707 cm^3
• Polarizability: 39.8674 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.64
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 3