(3E)-5,5-dimethyl-2-[4-(pyrazin-2-yl)piperazin-1-yl]hex-3-enoic acid

• ChemBase ID: 776178
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(c2nccnc2)CCN(C(/C=C/C(C)(C)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)c1nccnc1)/C=C/C(C)(C)C
• InChI: InChI=1S/C16H24N4O2/c1-16(2,3)5-4-13(15(21)22)19-8-10-20(11-9-19)14-12-17-6-7-18-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/b5-4+
• InChIKey: HVBUAVVTJMAMLC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5,5-dimethyl-2-[4-(pyrazin-2-yl)piperazin-1-yl]hex-3-enoic acid
• IUPAC Traditional name: (3E)-5,5-dimethyl-2-[4-(pyrazin-2-yl)piperazin-1-yl]hex-3-enoic acid
• Synonyms: (3E)-5,5-dimethyl-2-(4-pyrazin-2-ylpiperazin-1-yl)hex-3-enoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9695911
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39576876
• LogD (pH = 7.4): -1.2106473
• Log P: -0.36369517
• Molar Refractivity: 86.8272 cm^3
• Polarizability: 32.847477 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -5.86
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5