4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 443022
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1(N2CCC(C(=O)O)(CC2)Oc2cnc(cc2)C)nccs1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)c1nccs1)C(=O)O
• InChI: InChI=1S/C15H17N3O3S/c1-11-2-3-12(10-17-11)21-15(13(19)20)4-7-18(8-5-15)14-16-6-9-22-14/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,19,20)
• InChIKey: KDQDYGHOTZGGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-[(6-methylpyridin-3-yl)oxy]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9831038
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.017533489
• LogD (pH = 7.4): -1.4598613
• Log P: 0.19323343
• Molar Refractivity: 81.7115 cm^3
• Polarizability: 31.289183 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4