3-(4-methoxyphenoxymethyl)-1-(4-methyl-1,3-thiazol-2-yl)piperidine

• ChemBase ID: 698923
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: c1(nc(cs1)C)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)c1scc(n1)C
• InChI: InChI=1S/C17H22N2O2S/c1-13-12-22-17(18-13)19-9-3-4-14(10-19)11-21-16-7-5-15(20-2)6-8-16/h5-8,12,14H,3-4,9-11H2,1-2H3
• InChIKey: WMPKKFPBIKGMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxymethyl)-1-(4-methyl-1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 3-(4-methoxyphenoxymethyl)-1-(4-methyl-1,3-thiazol-2-yl)piperidine
• Synonyms: 3-[(4-methoxyphenoxy)methyl]-1-(4-methyl-1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5509808
• LogD (pH = 7.4): 3.5523822
• Log P: 3.5524
• Molar Refractivity: 88.9264 cm^3
• Polarizability: 34.104668 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -6.28
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5