1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 433463
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCCn1ncnc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCCn1ncnc1)CC=C)C
• InChI: InChI=1S/C18H26N4O/c1-4-7-16-11-15(3)12-17(8-5-2)22(16)18(23)9-6-10-21-14-19-13-20-21/h4-5,11,13-14,16-17H,1-2,6-10,12H2,3H3/t16-,17-/m0/s1
• InChIKey: UGHAVYGDNNPBRU-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: (2S*,6S*)-2,6-diallyl-4-methyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.405476
• LogD (pH = 7.4): 2.4057193
• Log P: 2.4057224
• Molar Refractivity: 105.8525 cm^3
• Polarizability: 35.473827 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.86
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8