1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 411450
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2sccc2)CCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCCC(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C23H26N2O4S/c1-15-19(24-23(29-15)18-9-8-17(27-2)12-20(18)28-3)14-25-10-4-6-16(13-25)22(26)21-7-5-11-30-21/h5,7-9,11-12,16H,4,6,10,13-14H2,1-3H3
• InChIKey: XQMDKBDGJPIXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: (1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351892
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3610563
• LogD (pH = 7.4): 3.631548
• Log P: 3.7431335
• Molar Refractivity: 126.9005 cm^3
• Polarizability: 45.393173 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.66
• LOG S: -3.46
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5