1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 561514
• Molecular Formular: C21H23N3O4S
• Molecular Mass: 413.49002
• Monoisotopic Mass: 413.14092723
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(c2nccs2)CCCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCCC1c1nccs1)C
• InChI: InChI=1S/C21H23N3O4S/c1-13-15(11-24-7-4-3-5-16(24)21-22-6-8-29-21)23-20(28-13)14-9-17(25-2)19-18(10-14)26-12-27-19/h6,8-10,16H,3-5,7,11-12H2,1-2H3
• InChIKey: PJLAKFABJPJECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.237655
• LogD (pH = 7.4): 3.109345
• Log P: 3.1466544
• Molar Refractivity: 118.3046 cm^3
• Polarizability: 42.57712 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.17
• LOG S: -2.92
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4