3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 356361
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: n1c(scc1)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1nccs1
• InChI: InChI=1S/C16H18N2O2S/c19-16(20)13-4-1-3-12(9-13)14-5-2-7-18(10-14)11-15-17-6-8-21-15/h1,3-4,6,8-9,14H,2,5,7,10-11H2,(H,19,20)
• InChIKey: PGSQJRNZSDKSRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.773051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.058838613
• LogD (pH = 7.4): -0.13406204
• Log P: -0.05679397
• Molar Refractivity: 83.1009 cm^3
• Polarizability: 31.797535 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: 3.56
• LOG S: -4.45
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4