1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 826373
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(noc(c1)CC(C)C)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1noc(c1)CC(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-15(2)12-17-13-18(22-25-17)19(24)23-10-8-20(14-21,9-11-23)16-6-4-3-5-7-16/h3-7,13,15H,8-12H2,1-2H3
• InChIKey: JXCJFZASKQMBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(5-isobutylisoxazol-3-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.296183
• LogD (pH = 7.4): 3.2961833
• Log P: 3.2961833
• Molar Refractivity: 96.7803 cm^3
• Polarizability: 36.200054 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.46
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 4