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

• ChemBase ID: 420039
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: n1c(oc(c1CN1CCC(CC1)CCCOC)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H30N2O5/c1-15-18(13-24-8-6-16(7-9-24)5-4-10-25-2)23-22(29-15)17-11-19(26-3)21-20(12-17)27-14-28-21/h11-12,16H,4-10,13-14H2,1-3H3
• InChIKey: GHEITEFFYNCISU-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}-4-(3-methoxypropyl)piperidine
• IUPAC Traditional name: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• Synonyms: 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.32302248
• LogD (pH = 7.4): 2.0936751
• Log P: 2.8608701
• Molar Refractivity: 119.8418 cm^3
• Polarizability: 43.243797 Å^3
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.0
• LOG S: -2.68
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 6