3-[(2E)-3-phenylprop-2-en-1-yl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

• ChemBase ID: 608612
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(N3CC(C(=O)O)(C/C=C/c4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1nc[nH]2)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-19(27)20(9-4-8-15-6-2-1-3-7-15)10-5-11-25(12-20)18-16-17(22-13-21-16)23-14-24-18/h1-4,6-8,13-14H,5,9-12H2,(H,26,27)(H,21,22,23,24)/b8-4+
• InChIKey: WUCIGKFZGZJPRX-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid
• Synonyms: 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(9H-purin-6-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9510148
• LogD (pH = 7.4): 0.34329093
• Log P: 2.2380698
• Molar Refractivity: 104.071 cm^3
• Polarizability: 39.122272 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: 3.56
• LOG S: -4.5
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5