3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 356757
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(c(onc1C)C)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1c(C)noc1C
• InChI: InChI=1S/C22H31N3O3/c1-15-12-19(27-4)8-9-21(15)23-22(26)10-7-18-6-5-11-25(13-18)14-20-16(2)24-28-17(20)3/h8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H,23,26)
• InChIKey: XREWWVYOZPYTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-{1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34118864
• LogD (pH = 7.4): 2.0985675
• Log P: 3.184406
• Molar Refractivity: 113.0466 cm^3
• Polarizability: 42.27933 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.57
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7