(2S,6S)-6-butyl-1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 778750
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: c1(C(=O)N2[C@H](C=CC[C@@H]2CC=C)CCCC)nnn(c1)C1CCCCC1
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)c1nnn(c1)C1CCCCC1)CCCC
• InChI: InChI=1S/C21H32N4O/c1-3-5-11-19-15-9-14-18(10-4-2)25(19)21(26)20-16-24(23-22-20)17-12-7-6-8-13-17/h4,9,15-19H,2-3,5-8,10-14H2,1H3/t18-,19-/m0/s1
• InChIKey: NTZWHMIQYBNHEW-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S)-6-butyl-1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2S,6S)-2-butyl-1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• Synonyms: (2S*,6S*)-2-allyl-6-butyl-1-[(1-cyclohexyl-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): 5.055608
• LogD (pH = 7.4): 5.0556083
• Log P: 5.0556083
• Molar Refractivity: 117.6697 cm^3
• Polarizability: 40.228737 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.53
• LOG S: -5.28
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5