3-(2-phenoxyethyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 583663
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(N2CC(C(=O)O)(CCOc3ccccc3)CCC2)nccs1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1nccs1)CCOc1ccccc1
• InChI: InChI=1S/C17H20N2O3S/c20-15(21)17(8-11-22-14-5-2-1-3-6-14)7-4-10-19(13-17)16-18-9-12-23-16/h1-3,5-6,9,12H,4,7-8,10-11,13H2,(H,20,21)
• InChIKey: UNEQKTOYKKKASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenoxyethyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-phenoxyethyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-phenoxyethyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.572005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.519373
• LogD (pH = 7.4): 0.75468004
• Log P: 3.356379
• Molar Refractivity: 88.6868 cm^3
• Polarizability: 34.05537 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.42
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6