4-benzoyl-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase ID: 694586
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C25H26N2O4/c1-17-8-9-21(14-18(17)2)30-16-22-15-23(26-31-22)25(29)27-12-10-20(11-13-27)24(28)19-6-4-3-5-7-19/h3-9,14-15,20H,10-13,16H2,1-2H3
• InChIKey: YWVZPZLBACBYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC Traditional name: 4-benzoyl-1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• Synonyms: [1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl](phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.309908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3626294
• LogD (pH = 7.4): 4.3626294
• Log P: 4.3626294
• Molar Refractivity: 119.2345 cm^3
• Polarizability: 44.762634 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.19
• LOG S: -5.56
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6