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

• ChemBase ID: 37796
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: c1(C(=O)N2CCC(CC2)CC(=O)O)c(nc(s1)C)C
• Canonical SMILES: O=C(c1sc(nc1C)C)N1CCC(CC1)CC(=O)O
• InChI: InChI=1S/C13H18N2O3S/c1-8-12(19-9(2)14-8)13(18)15-5-3-10(4-6-15)7-11(16)17/h10H,3-7H2,1-2H3,(H,16,17)
• InChIKey: ZEAGNOLJDISZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028302
• PubChem SID: 161001103
• PubChem CID: 25220677

CALCULATED PROPERTIES

• Acid pKa: 4.1367626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80842847
• LogD (pH = 7.4): -2.5022802
• Log P: 0.57861745
• Molar Refractivity: 71.9115 cm^3
• Polarizability: 27.26055 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