3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 844627
• Molecular Formular: C20H18N2O3S
• Molecular Mass: 366.43352
• Monoisotopic Mass: 366.10381345
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H18N2O3S/c23-19(14-6-7-17-18(10-14)26-12-21-17)22-8-2-5-16(11-22)13-3-1-4-15(9-13)20(24)25/h1,3-4,6-7,9-10,12,16H,2,5,8,11H2,(H,24,25)
• InChIKey: QBMZNTZABVQJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9486501
• LogD (pH = 7.4): 0.28352305
• Log P: 3.41819
• Molar Refractivity: 99.9653 cm^3
• Polarizability: 38.855255 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: 2.46
• LOG S: -3.97
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3