4-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 359275
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: n1c(csc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C16H18N2O2S/c19-16(20)13-5-3-12(4-6-13)14-2-1-7-18(8-14)9-15-10-21-11-17-15/h3-6,10-11,14H,1-2,7-9H2,(H,19,20)
• InChIKey: OYNKSIUGWHEUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9143274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.033283982
• LogD (pH = 7.4): -0.12809171
• Log P: -0.030257272
• Molar Refractivity: 83.2517 cm^3
• Polarizability: 31.795055 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.24
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4