4-{1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 520726
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: N1(C(=O)CCc2sccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1cccs1
• InChI: InChI=1S/C19H21NO3S/c21-18(10-9-17-4-2-12-24-17)20-11-1-3-16(13-20)14-5-7-15(8-6-14)19(22)23/h2,4-8,12,16H,1,3,9-11,13H2,(H,22,23)
• InChIKey: VSOGPQQPXQOXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[3-(thiophen-2-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[3-(2-thienyl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1705542
• LogD (pH = 7.4): 0.49634787
• Log P: 3.6155796
• Molar Refractivity: 94.5909 cm^3
• Polarizability: 36.117813 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.0
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5