1-(2H-1,3-benzodioxole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 528825
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: C1(CN(C(=O)c2cc3c(OCO3)cc2)CCC1)(C(=O)O)Cc1c(C)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)OCO2)Cc1ccccc1C
• InChI: InChI=1S/C22H23NO5/c1-15-5-2-3-6-17(15)12-22(21(25)26)9-4-10-23(13-22)20(24)16-7-8-18-19(11-16)28-14-27-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3,(H,25,26)
• InChIKey: ZODZZUQAPCTXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-3-(2-methylbenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8399985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1077151
• LogD (pH = 7.4): 0.52773786
• Log P: 3.7712982
• Molar Refractivity: 103.1628 cm^3
• Polarizability: 39.67827 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -4.13
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4