(2R,6R)-1-(1H-imidazol-2-ylmethyl)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 685622
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: N1(Cc2ncc[nH]2)[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1[nH]ccn1)CC=C
• InChI: InChI=1S/C15H21N3/c1-3-6-13-8-5-9-14(7-4-2)18(13)12-15-16-10-11-17-15/h3-5,8,10-11,13-14H,1-2,6-7,9,12H2,(H,16,17)/t13-,14-/m1/s1
• InChIKey: KFNPGDORFRKHPC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-1-(1H-imidazol-2-ylmethyl)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2R,6R)-1-(1H-imidazol-2-ylmethyl)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• Synonyms: (2R*,6R*)-2,6-diallyl-1-(1H-imidazol-2-ylmethyl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19767044
• LogD (pH = 7.4): 1.8421979
• Log P: 2.673047
• Molar Refractivity: 77.1629 cm^3
• Polarizability: 29.349087 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -2.44
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6