1-(2H-1,3-benzodioxole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

• ChemBase ID: 778985
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: C1(CN(C(=O)c2cc3c(OCO3)cc2)CCC1)(C(=O)O)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)(CCc1ccccc1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23NO5/c24-20(17-7-8-18-19(13-17)28-15-27-18)23-12-4-10-22(14-23,21(25)26)11-9-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2,(H,25,26)
• InChIKey: XUMXDWLLIJTSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8278253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0271106
• LogD (pH = 7.4): 0.45305827
• Log P: 3.7024455
• Molar Refractivity: 102.7226 cm^3
• Polarizability: 39.75379 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: 2.49
• LOG S: -4.11
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5