1-(3-ethyl-1,2-oxazole-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 692767
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-2-15-12-16(23-20-15)17(22)21-10-8-18(13-19,9-11-21)14-6-4-3-5-7-14/h3-7,12H,2,8-11H2,1H3
• InChIKey: MAMNJUIAQURWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2085676
• LogD (pH = 7.4): 2.2085686
• Log P: 2.2085686
• Molar Refractivity: 87.4249 cm^3
• Polarizability: 32.521694 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: 0.72
• LOG S: -2.34
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 3