1-[(2-carboxythiophen-3-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 657830
• Molecular Formular: C14H19NO6S2
• Molecular Mass: 361.43376
• Monoisotopic Mass: 361.06537933
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)S(=O)(=O)c1ccsc1C(=O)O)C(=O)O
• InChI: InChI=1S/C14H19NO6S2/c1-2-5-14(13(18)19)6-3-7-15(9-14)23(20,21)10-4-8-22-11(10)12(16)17/h4,8H,2-3,5-7,9H2,1H3,(H,16,17)(H,18,19)
• InChIKey: JSBRSVFBYQCORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-carboxythiophen-3-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-carboxythiophen-3-ylsulfonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(2-carboxy-3-thienyl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9652345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6323512
• LogD (pH = 7.4): -4.320338
• Log P: 2.2712626
• Molar Refractivity: 84.0863 cm^3
• Polarizability: 33.22585 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.52
• LOG S: -3.59
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 5