3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase ID: 790380
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c12c(N3CC(C(=O)O)(Cc4cc(Cl)ccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C18H18ClN5O2/c19-13-4-1-3-12(7-13)8-18(17(25)26)5-2-6-24(9-18)16-14-15(21-10-20-14)22-11-23-16/h1,3-4,7,10-11H,2,5-6,8-9H2,(H,25,26)(H,20,21,22,23)
• InChIKey: ZOQZNTOVFJLKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-chlorobenzyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0024095
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.829125
• LogD (pH = 7.4): 0.2584191
• Log P: 2.1253035
• Molar Refractivity: 98.5572 cm^3
• Polarizability: 37.5081 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: 3.62
• LOG S: -4.61
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4