3-[(2E)-3-phenylprop-2-en-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid

• ChemBase ID: 749025
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)O)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1cc[nH]2)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20(27)21(10-4-8-16-6-2-1-3-7-16)11-5-13-25(14-21)19-17-9-12-22-18(17)23-15-24-19/h1-4,6-9,12,15H,5,10-11,13-14H2,(H,26,27)(H,22,23,24)/b8-4+
• InChIKey: AIVOFHDJPKZQNO-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-phenylprop-2-en-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(2E)-3-phenylprop-2-en-1-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• Synonyms: 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3386664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0770147
• LogD (pH = 7.4): 1.6670295
• Log P: 2.0515406
• Molar Refractivity: 106.247 cm^3
• Polarizability: 40.001785 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.27
• LOG S: -4.24
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5