3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 828759
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C18H20N2O3S/c1-12-19-16(11-24-12)9-17(21)20-7-3-6-15(10-20)13-4-2-5-14(8-13)18(22)23/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: JKXOVGDBERVPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0794864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95496106
• LogD (pH = 7.4): -0.7088775
• Log P: 2.1047225
• Molar Refractivity: 92.2231 cm^3
• Polarizability: 35.183636 Å^3
• Polar Surface Area: 70.5 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: 2.56
• LOG S: -3.9
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4