3-(4-fluorophenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase ID: 313271
• Molecular Formular: C17H19FN2O2S
• Molecular Mass: 334.4083632
• Monoisotopic Mass: 334.11512708
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(ncs1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H19FN2O2S/c1-12-16(23-11-19-12)17(21)20-8-2-3-13(9-20)10-22-15-6-4-14(18)5-7-15/h4-7,11,13H,2-3,8-10H2,1H3
• InChIKey: ZAZXIAYGCUPWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-fluorophenoxymethyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine
• Synonyms: 3-[(4-fluorophenoxy)methyl]-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4908972
• LogD (pH = 7.4): 2.490911
• Log P: 2.4909112
• Molar Refractivity: 87.4336 cm^3
• Polarizability: 33.030415 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -3.16
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4