3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase ID: 647811
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c12c(N3CC(C(=O)O)(CCc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1nc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(9-7-14-5-2-1-3-6-14)8-4-10-24(11-19)17-15-16(21-12-20-15)22-13-23-17/h1-3,5-6,12-13H,4,7-11H2,(H,25,26)(H,20,21,22,23)
• InChIKey: QCEXUVBOIUSQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-phenylethyl)-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1157713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7879376
• LogD (pH = 7.4): 0.17958517
• Log P: 2.0747705
• Molar Refractivity: 98.3534 cm^3
• Polarizability: 37.45243 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -4.33
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5