3-ethyl-1-[2-(thiophene-2-sulfonamido)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 840883
• Molecular Formular: C14H20N2O5S2
• Molecular Mass: 360.449
• Monoisotopic Mass: 360.08136375
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CNS(=O)(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C14H20N2O5S2/c1-2-14(13(18)19)6-4-7-16(10-14)11(17)9-15-23(20,21)12-5-3-8-22-12/h3,5,8,15H,2,4,6-7,9-10H2,1H3,(H,18,19)
• InChIKey: FOTJYVADIMAHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[2-(thiophene-2-sulfonamido)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-[2-(thiophene-2-sulfonamido)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-[N-(2-thienylsulfonyl)glycyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.969738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4413717
• LogD (pH = 7.4): -2.0947735
• Log P: 1.0973845
• Molar Refractivity: 84.4084 cm^3
• Polarizability: 33.88272 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.96
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5