1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 359947
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21NO5S/c19-16(18-6-1-2-12(11-18)17(20)21)5-9-24-13-3-4-14-15(10-13)23-8-7-22-14/h3-4,10,12H,1-2,5-9,11H2,(H,20,21)
• InChIKey: PGQTUCHDCHXBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0682516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15116453
• LogD (pH = 7.4): -1.5233842
• Log P: 1.5952412
• Molar Refractivity: 90.451 cm^3
• Polarizability: 35.307903 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.82
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5