3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 415345
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H26N2O2S/c1-15-5-7-18(8-6-15)24-13-17-4-3-11-22(12-17)20(23)10-9-19-16(2)21-14-25-19/h5-8,14,17H,3-4,9-13H2,1-2H3
• InChIKey: AXQNESXRMOUWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-[(4-methylphenoxy)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2860312
• LogD (pH = 7.4): 3.2863605
• Log P: 3.2863648
• Molar Refractivity: 101.0648 cm^3
• Polarizability: 38.949444 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -4.91
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6