(2S,6S)-4-methyl-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 389429
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(C(=O)N2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)nnn(c1)CCc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1nnn(c1)CCc1ccccc1)CC=C)C
• InChI: InChI=1S/C23H28N4O/c1-4-9-20-15-18(3)16-21(10-5-2)27(20)23(28)22-17-26(25-24-22)14-13-19-11-7-6-8-12-19/h4-8,11-12,15,17,20-21H,1-2,9-10,13-14,16H2,3H3/t20-,21-/m0/s1
• InChIKey: MKNWUSQNKFSRBH-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S)-4-methyl-1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2S,6S)-4-methyl-1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine
• Synonyms: (2S*,6S*)-2,6-diallyl-4-methyl-1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7642765
• LogD (pH = 7.4): 4.7642765
• Log P: 4.7642765
• Molar Refractivity: 125.7482 cm^3
• Polarizability: 42.874565 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: 4
• H Donor: 0
• Log P: 4.1
• LOG S: -5.53
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8