1-(2-methylpyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 746745
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C1(C(=O)O)(CN(c2nc(ncc2)C)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCCC(C1)(C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H23N3O2/c1-16-21-13-10-18(22-16)23-14-6-12-20(15-23,19(24)25)11-5-9-17-7-3-2-4-8-17/h2-5,7-10,13H,6,11-12,14-15H2,1H3,(H,24,25)/b9-5+
• InChIKey: QSKBYULSADLCEJ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 1-(2-methylpyrimidin-4-yl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1558084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.468478
• LogD (pH = 7.4): 1.5225452
• Log P: 2.4966164
• Molar Refractivity: 99.8323 cm^3
• Polarizability: 37.219883 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -3.83
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5