3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 500886
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1scnc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cncs1
• InChI: InChI=1S/C16H18N2O2S/c19-16(20)13-4-1-3-12(7-13)14-5-2-6-18(9-14)10-15-8-17-11-21-15/h1,3-4,7-8,11,14H,2,5-6,9-10H2,(H,19,20)
• InChIKey: XPAGDDQRAVYFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(1,3-thiazol-5-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.77403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.019973956
• LogD (pH = 7.4): -0.030379595
• Log P: -0.015888594
• Molar Refractivity: 83.558 cm^3
• Polarizability: 31.796734 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