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

• ChemBase ID: 545586
• Molecular Formular: C18H18FN5O3
• Molecular Mass: 371.3656232
• Monoisotopic Mass: 371.13936768
• SMILES: c12c(N3CCC(Oc4c(cc(cc4)F)C)(C(=O)O)CC3)ncnc1[nH]cn2
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C18H18FN5O3/c1-11-8-12(19)2-3-13(11)27-18(17(25)26)4-6-24(7-5-18)16-14-15(21-9-20-14)22-10-23-16/h2-3,8-10H,4-7H2,1H3,(H,25,26)(H,20,21,22,23)
• InChIKey: URDOAOMZDAXKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.522757
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.418939
• LogD (pH = 7.4): -0.9230782
• Log P: 0.91944003
• Molar Refractivity: 95.6937 cm^3
• Polarizability: 35.9665 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: 2.96
• LOG S: -4.04
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 4