1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 757646
• Molecular Formular: C16H20N2O5S2
• Molecular Mass: 384.4704
• Monoisotopic Mass: 384.08136375
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CCC1)CCC)c1cc2sc(=O)[nH]c2cc1
• Canonical SMILES: CCCC1(CCCN(C1)S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C16H20N2O5S2/c1-2-6-16(14(19)20)7-3-8-18(10-16)25(22,23)11-4-5-12-13(9-11)24-15(21)17-12/h4-5,9H,2-3,6-8,10H2,1H3,(H,17,21)(H,19,20)
• InChIKey: JCNVQZRHTJXGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-oxo-3H-1,3-benzothiazol-6-ylsulfonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4108522
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.63987255
• LogD (pH = 7.4): -0.6832096
• Log P: 2.717067
• Molar Refractivity: 96.5897 cm^3
• Polarizability: 37.44836 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.71
• LOG S: -3.92
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 4