4-(2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 839098
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12c(N3CCC(C(=O)O)(Oc4c(C)cccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Oc1ccccc1C
• InChI: InChI=1S/C18H19N5O3/c1-12-4-2-3-5-13(12)26-18(17(24)25)6-8-23(9-7-18)16-14-15(20-10-19-14)21-11-22-16/h2-5,10-11H,6-9H2,1H3,(H,24,25)(H,19,20,21,22)
• InChIKey: PBCNXDWRLHTQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methylphenoxy)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5509255
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.30060336
• LogD (pH = 7.4): -1.056785
• Log P: 0.7945653
• Molar Refractivity: 95.4773 cm^3
• Polarizability: 36.237602 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.84
• LOG S: -3.81
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 4