(2R,6R)-6-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 792334
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: N1(Cc2c(nc[nH]2)C)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1[nH]cnc1C)C
• InChI: InChI=1S/C14H21N3/c1-4-6-13-8-5-7-11(2)17(13)9-14-12(3)15-10-16-14/h4-5,7,10-11,13H,1,6,8-9H2,2-3H3,(H,15,16)/t11-,13-/m1/s1
• InChIKey: FJEZJIKQXNPQGQ-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-6-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2R,6R)-2-methyl-1-[(5-methyl-3H-imidazol-4-yl)methyl]-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• Synonyms: (2R*,6R*)-2-allyl-6-methyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2184917
• LogD (pH = 7.4): 0.53062344
• Log P: 1.9881489
• Molar Refractivity: 73.1358 cm^3
• Polarizability: 27.658382 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -2.05
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4