4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 648247
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(ncs1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C17H18N2O3S/c1-11-15(23-10-18-11)16(20)19-8-2-3-14(9-19)12-4-6-13(7-5-12)17(21)22/h4-7,10,14H,2-3,8-9H2,1H3,(H,21,22)
• InChIKey: MQPJFMXMFMTHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75561774
• LogD (pH = 7.4): -0.9186095
• Log P: 2.2005665
• Molar Refractivity: 88.4786 cm^3
• Polarizability: 33.159317 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.76
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3