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

• ChemBase ID: 835088
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2sccc2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C23H26N2O4S/c1-15-18(24-23(29-15)17-8-4-9-19(27-2)22(17)28-3)14-25-11-5-7-16(13-25)21(26)20-10-6-12-30-20/h4,6,8-10,12,16H,5,7,11,13-14H2,1-3H3
• InChIKey: VLCMVIXDWHHXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: (1-{[2-(2,3-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): 2.3576624
• LogD (pH = 7.4): 3.6307375
• Log P: 3.7431335
• Molar Refractivity: 126.9005 cm^3
• Polarizability: 45.39765 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: 3.31
• LOG S: -3.44
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5