1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 782331
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O3S/c1-14-18(25-13-20-14)7-8-19(22)21-11-9-15(10-12-21)24-17-6-4-3-5-16(17)23-2/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: OIIBGCNHUPIXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxyphenoxy)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 4-(2-methoxyphenoxy)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1127813
• LogD (pH = 7.4): 2.1131103
• Log P: 2.1131146
• Molar Refractivity: 97.7676 cm^3
• Polarizability: 37.880287 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.08
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6