3-(2-methoxybenzoyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase ID: 333953
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H24N2O4/c1-13(2)16-11-18(26-21-16)20(24)22-10-6-7-14(12-22)19(23)15-8-4-5-9-17(15)25-3/h4-5,8-9,11,13-14H,6-7,10,12H2,1-3H3
• InChIKey: GZXRPVZGTPYFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxybenzoyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC Traditional name: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-(2-methoxybenzoyl)piperidine
• Synonyms: {1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.920014
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7562623
• LogD (pH = 7.4): 2.756263
• Log P: 2.756263
• Molar Refractivity: 98.5504 cm^3
• Polarizability: 37.111904 Å^3
• Polar Surface Area: 72.64 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: 2.87
• LOG S: -4.02
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 3