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

• ChemBase ID: 554841
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C1(C(=O)O)(Oc2cc3c(OCO3)cc2)CCN(c2nccc(c2)C)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13-4-7-20-17(10-13)21-8-5-19(6-9-21,18(22)23)26-14-2-3-15-16(11-14)25-12-24-15/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,22,23)
• InChIKey: JLCLZUSJZKSLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.271138
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2295182
• LogD (pH = 7.4): 0.8523579
• Log P: 1.2385539
• Molar Refractivity: 93.5599 cm^3
• Polarizability: 35.95177 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -3.69
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 4