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

• ChemBase ID: 452372
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c12c(N3CCC(C(=O)O)(Oc4c(OC)cccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-26-12-4-2-3-5-13(12)27-18(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: HOWZERZZQZQWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3573868
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.5315318
• LogD (pH = 7.4): -1.7814264
• Log P: -4.7619294E-4
• Molar Refractivity: 96.8993 cm^3
• Polarizability: 37.02007 Å^3
• Polar Surface Area: 113.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.2
• LOG S: -3.38
• Polar Surface Area: 113.46 Å^2
• Rotatable Bonds: 5