1-(2-amino-9H-purin-6-yl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 314568
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: Nc1nc(N2CCC(CC2)(Oc2ccccc2)C(=O)O)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H18N6O3/c18-16-21-13-12(19-10-20-13)14(22-16)23-8-6-17(7-9-23,15(24)25)26-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,24,25)(H3,18,19,20,21,22)
• InChIKey: BHJCNKQLXAFNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.517956
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.39029926
• LogD (pH = 7.4): -1.7668856
• Log P: 1.4097303
• Molar Refractivity: 95.0825 cm^3
• Polarizability: 35.626442 Å^3
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.23
• LOG S: -3.29
• Polar Surface Area: 130.25 Å^2
• Rotatable Bonds: 4