4-(2H-1,3-benzodioxol-5-yloxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 584107
• Molecular Formular: C18H18N2O6
• Molecular Mass: 358.34532
• Monoisotopic Mass: 358.11648631
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(OCO3)cc2)CC1)c1[nH]ccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc[nH]1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O6/c21-16(13-2-1-7-19-13)20-8-5-18(6-9-20,17(22)23)26-12-3-4-14-15(10-12)25-11-24-14/h1-4,7,10,19H,5-6,8-9,11H2,(H,22,23)
• InChIKey: SIBBCTGSQQVSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1,3-benzodioxol-5-yloxy)-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2342038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9924146
• LogD (pH = 7.4): -2.1865318
• Log P: 1.2526987
• Molar Refractivity: 89.4416 cm^3
• Polarizability: 34.56157 Å^3
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.11
• LOG S: -3.22
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 4