1-methyl-4-({6-[(1E)-pent-1-en-1-yl]pyridin-3-yl}methyl)piperazine

• ChemBase ID: 686344
• Molecular Formular: C16H25N3
• Molecular Mass: 259.3898
• Monoisotopic Mass: 259.20484782
• SMILES: N1(Cc2cnc(/C=C/CCC)cc2)CCN(CC1)C
• Canonical SMILES: CCC/C=C/c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H25N3/c1-3-4-5-6-16-8-7-15(13-17-16)14-19-11-9-18(2)10-12-19/h5-8,13H,3-4,9-12,14H2,1-2H3/b6-5+
• InChIKey: CGKKIQYLTVXZMU-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({6-[(1E)-pent-1-en-1-yl]pyridin-3-yl}methyl)piperazine
• IUPAC Traditional name: 1-methyl-4-({6-[(1E)-pent-1-en-1-yl]pyridin-3-yl}methyl)piperazine
• Synonyms: 1-methyl-4-({6-[(1E)-pent-1-en-1-yl]pyridin-3-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20334008
• LogD (pH = 7.4): 1.9784454
• Log P: 2.7902253
• Molar Refractivity: 82.6086 cm^3
• Polarizability: 31.89225 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -2.77
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5