4-[(2-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 342890
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c12c(N3CCC(C(=O)O)(Cc4c(Cl)cccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)Cc1ccccc1Cl
• InChI: InChI=1S/C18H18ClN5O2/c19-13-4-2-1-3-12(13)9-18(17(25)26)5-7-24(8-6-18)16-14-15(21-10-20-14)22-11-23-16/h1-4,10-11H,5-9H2,(H,25,26)(H,20,21,22,23)
• InChIKey: RMVLOXDSFLJJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-chlorobenzyl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0224457
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6882097
• LogD (pH = 7.4): 0.11244797
• Log P: 1.9828118
• Molar Refractivity: 98.7112 cm^3
• Polarizability: 37.5105 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.59
• LOG S: -4.58
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4