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

• ChemBase ID: 830040
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(/C=C/C(C)(C)C)C(=O)O)CCN(c2ccncc2)CC1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)c1ccncc1)/C=C/C(C)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-17(2,3)7-4-15(16(21)22)20-12-10-19(11-13-20)14-5-8-18-9-6-14/h4-9,15H,10-13H2,1-3H3,(H,21,22)/b7-4+
• InChIKey: OGALTEPNCHVVDX-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2699826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23060128
• LogD (pH = 7.4): 1.2471074
• Log P: 1.2385781
• Molar Refractivity: 88.6706 cm^3
• Polarizability: 33.729237 Å^3
• Polar Surface Area: 56.67 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: 3.27
• LOG S: -6.28
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5