4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 720289
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnn(c1C)C)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H27N3O3/c1-15-18(13-22-23(15)2)14-24-10-8-21(9-11-24,20(25)26)27-19-7-6-16-4-3-5-17(16)12-19/h6-7,12-13H,3-5,8-11,14H2,1-2H3,(H,25,26)
• InChIKey: CEROBBIYUFBJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2116249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17805478
• LogD (pH = 7.4): 0.13207538
• Log P: 0.17790772
• Molar Refractivity: 115.6436 cm^3
• Polarizability: 39.772675 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -6.47
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5