2-[(E)-2-phenylethenyl]-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase ID: 513869
• Molecular Formular: C18H20N2
• Molecular Mass: 264.3648
• Monoisotopic Mass: 264.16264865
• SMILES: n1c(/C=C/c2ccccc2)ccc(CN2CCCC2)c1
• Canonical SMILES: c1ccc(cc1)/C=C/c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C18H20N2/c1-2-6-16(7-3-1)8-10-18-11-9-17(14-19-18)15-20-12-4-5-13-20/h1-3,6-11,14H,4-5,12-13,15H2/b10-8+
• InChIKey: NQEBIAVQVDOIOK-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-phenylethenyl]-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-[(E)-2-phenylethenyl]-5-(pyrrolidin-1-ylmethyl)pyridine
• Synonyms: 2-[(E)-2-phenylvinyl]-5-(pyrrolidin-1-ylmethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6336122
• LogD (pH = 7.4): 2.3316994
• Log P: 3.6762698
• Molar Refractivity: 84.9925 cm^3
• Polarizability: 32.70395 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -3.03
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4