2-[(1E)-pent-1-en-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase ID: 507925
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: n1c(/C=C/CCC)ccc(CN2CCCC2)c1
• Canonical SMILES: CCC/C=C/c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C15H22N2/c1-2-3-4-7-15-9-8-14(12-16-15)13-17-10-5-6-11-17/h4,7-9,12H,2-3,5-6,10-11,13H2,1H3/b7-4+
• InChIKey: UPVAWAUNJNRAIQ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-pent-1-en-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-[(1E)-pent-1-en-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
• Synonyms: 2-[(1E)-pent-1-en-1-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30140236
• LogD (pH = 7.4): 1.9973664
• Log P: 3.3489032
• Molar Refractivity: 74.0995 cm^3
• Polarizability: 28.527267 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.42
• LOG S: -2.8
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5