(3E)-4-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-3-enoic acid

• ChemBase ID: 339756
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(/C=C/c2ccccc2)C(=O)O)CCN(Cc2ncccc2)CC1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)Cc1ccccn1)/C=C/c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-20(25)19(10-9-17-6-2-1-3-7-17)23-14-12-22(13-15-23)16-18-8-4-5-11-21-18/h1-11,19H,12-16H2,(H,24,25)/b10-9+
• InChIKey: NGEAOSCCSKCCPJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-3-enoic acid
• IUPAC Traditional name: (3E)-4-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-3-enoic acid
• Synonyms: (3E)-4-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-3-enoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4352705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.084888875
• LogD (pH = 7.4): -0.11720268
• Log P: -0.074093595
• Molar Refractivity: 98.7328 cm^3
• Polarizability: 38.268646 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -4.11
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6