3-(3-methoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine

• ChemBase ID: 706117
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(C1CN(Cc2nocc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C17H20N2O3/c1-21-16-6-2-4-13(10-16)17(20)14-5-3-8-19(11-14)12-15-7-9-22-18-15/h2,4,6-7,9-10,14H,3,5,8,11-12H2,1H3
• InChIKey: QBRWBWJQWFGDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• Synonyms: [1-(3-isoxazolylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.094732
• LogD (pH = 7.4): 2.1280706
• Log P: 2.1862457
• Molar Refractivity: 84.0287 cm^3
• Polarizability: 32.164375 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -1.25
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4