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

• ChemBase ID: 856523
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: C1(C(=O)O)(Oc2cc3c(OCO3)cc2)CCN(C(=O)CC2CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O)CC1CC1
• InChI: InChI=1S/C18H21NO6/c20-16(9-12-1-2-12)19-7-5-18(6-8-19,17(21)22)25-13-3-4-14-15(10-13)24-11-23-14/h3-4,10,12H,1-2,5-9,11H2,(H,21,22)
• InChIKey: LPYADKYENIHYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.346324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7718029
• LogD (pH = 7.4): -2.04884
• Log P: 1.3670367
• Molar Refractivity: 86.1091 cm^3
• Polarizability: 34.0915 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -3.56
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5