2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]propanoic acid

• ChemBase ID: 37790
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: c1(C(=O)N2CCC(CC2)C(C(=O)O)C)c(nc(s1)C)C
• Canonical SMILES: OC(=O)C(C1CCN(CC1)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C14H20N2O3S/c1-8(14(18)19)11-4-6-16(7-5-11)13(17)12-9(2)15-10(3)20-12/h8,11H,4-7H2,1-3H3,(H,18,19)
• InChIKey: JTABEIOXUSULHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]propanoic acid
• IUPAC Traditional name: 2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]propanoic acid
• Synonyms: 2-{1-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-piperidin-4-yl}propanoic acid

Database IDs

• MDL Number: MFCD12028295
• PubChem SID: 161001097
• PubChem CID: 25220670

CALCULATED PROPERTIES

• Acid pKa: 4.191384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2121851
• LogD (pH = 7.4): -1.9224122
• Log P: 1.1216037
• Molar Refractivity: 76.486 cm^3
• Polarizability: 29.085285 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false