3-(2-fluorophenoxymethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 668841
• Molecular Formular: C19H23FN2O2S
• Molecular Mass: 362.4615232
• Monoisotopic Mass: 362.14642721
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C19H23FN2O2S/c1-2-6-18-21-16(13-25-18)19(23)22-10-5-7-14(11-22)12-24-17-9-4-3-8-15(17)20/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3
• InChIKey: QEUGZGDZRDQWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxymethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(2-fluorophenoxymethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-[(2-fluorophenoxy)methyl]-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.881119
• LogD (pH = 7.4): 3.8811212
• Log P: 3.8811212
• Molar Refractivity: 96.3546 cm^3
• Polarizability: 36.6901 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: 2.91
• LOG S: -4.33
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6