1-(3-{5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 62149
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(ncc(o1)Cc1c(OC)cccc1)C1CN(C(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: COc1ccccc1Cc1cnc(o1)C1CCCN(C1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C25H30N4O3/c1-28(16-19-7-5-11-26-14-19)18-24(30)29-12-6-9-21(17-29)25-27-15-22(32-25)13-20-8-3-4-10-23(20)31-2/h3-5,7-8,10-11,14-15,21H,6,9,12-13,16-18H2,1-2H3
• InChIKey: RGMWJXFFYIJTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-(3-{5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: 1-{3-[5-(2-Methoxy-benzyl)-oxazol-2-yl]-piperidin-1-yl}-2-(methyl-pyridin-3-ylmethyl-amino)-ethanone

Database IDs

• MDL Number: MFCD21605801
• PubChem SID: 162027888
• PubChem CID: 71298555

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7466421
• LogD (pH = 7.4): 1.9191402
• Log P: 2.0041451
• Molar Refractivity: 123.1682 cm^3
• Polarizability: 47.453262 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false