2-(6-aminopyridin-3-yl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid

• ChemBase ID: 531431
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c21-18-9-8-17(15-22-18)19(20(25)26)24-13-11-23(12-14-24)10-4-7-16-5-2-1-3-6-16/h1-9,15,19H,10-14H2,(H2,21,22)(H,25,26)/b7-4+
• InChIKey: JGTNNCKSJSLNRY-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl})acetic acid
• Synonyms: (6-aminopyridin-3-yl){4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.15310398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5195007
• LogD (pH = 7.4): -0.42824006
• Log P: -0.40294796
• Molar Refractivity: 104.2689 cm^3
• Polarizability: 39.401096 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -5.33
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6