ethyl 2-{4-[(2E)-2-methylbut-2-en-1-yl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase ID: 523100
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)C/C(=C/C)/C
• InChI: InChI=1S/C17H25N3O2/c1-4-14(3)13-19-9-11-20(12-10-19)16-15(7-6-8-18-16)17(21)22-5-2/h4,6-8H,5,9-13H2,1-3H3/b14-4+
• InChIKey: KBSHJOGVUQVILW-LNKIKWGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[(2E)-2-methylbut-2-en-1-yl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-{4-[(2E)-2-methylbut-2-en-1-yl]piperazin-1-yl}pyridine-3-carboxylate
• Synonyms: ethyl 2-{4-[(2E)-2-methylbut-2-en-1-yl]piperazin-1-yl}nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1424271
• LogD (pH = 7.4): 2.733365
• Log P: 3.0267253
• Molar Refractivity: 90.5854 cm^3
• Polarizability: 33.962437 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -2.77
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6