(2R,6R)-1-(1H-imidazole-2-carbonyl)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 449971
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(C(=O)c2ncc[nH]2)[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1[nH]ccn1)CC=C
• InChI: InChI=1S/C15H19N3O/c1-3-6-12-8-5-9-13(7-4-2)18(12)15(19)14-16-10-11-17-14/h3-5,8,10-13H,1-2,6-7,9H2,(H,16,17)/t12-,13-/m1/s1
• InChIKey: YNFKZYHDEFRQBS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.804683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3317678
• LogD (pH = 7.4): 2.3323495
• Log P: 2.3340213
• Molar Refractivity: 77.6422 cm^3
• Polarizability: 28.789228 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -2.97
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5