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

• ChemBase ID: 373645
• Molecular Formular: C16H16N2O5S
• Molecular Mass: 348.37364
• Monoisotopic Mass: 348.07799262
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(OCO4)cc3)CC2)nccs1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccs1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N2O5S/c19-14(20)16(3-6-18(7-4-16)15-17-5-8-24-15)23-11-1-2-12-13(9-11)22-10-21-12/h1-2,5,8-9H,3-4,6-7,10H2,(H,19,20)
• InChIKey: WRAFHLWEYAKGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8113549
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.47812104
• LogD (pH = 7.4): -0.9468062
• Log P: 1.884517
• Molar Refractivity: 85.0438 cm^3
• Polarizability: 32.949818 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: 1.82
• LOG S: -2.9
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 4