4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 765311
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(CC1)Cc1ccncc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccncc1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H24N2O3/c24-20(25)21(26-19-5-4-17-2-1-3-18(17)14-19)8-12-23(13-9-21)15-16-6-10-22-11-7-16/h4-7,10-11,14H,1-3,8-9,12-13,15H2,(H,24,25)
• InChIKey: LCDRRWIWTYXYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0602312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33078313
• LogD (pH = 7.4): 0.28739712
• Log P: 0.33337864
• Molar Refractivity: 99.4336 cm^3
• Polarizability: 38.534325 Å^3
• Polar Surface Area: 62.66 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: 3.04
• LOG S: -5.14
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5