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

• ChemBase ID: 675460
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N3O3/c23-17(24)19(25-16-6-5-14-3-1-4-15(14)13-16)7-11-22(12-8-19)18-20-9-2-10-21-18/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,23,24)
• InChIKey: UIIKLWOYRXQTCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9175012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2193364
• LogD (pH = 7.4): -0.16883129
• Log P: 2.6274045
• Molar Refractivity: 94.0867 cm^3
• Polarizability: 35.439323 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -4.57
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4