4-ethyl-1-methyl-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 320746
• Molecular Formular: C21H36N4O
• Molecular Mass: 360.53674
• Monoisotopic Mass: 360.28891179
• SMILES: n1(c(=O)n(nc1C1CCN(CCC2=C(CCCC2(C)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C21H36N4O/c1-6-25-19(22-23(5)20(25)26)17-9-13-24(14-10-17)15-11-18-16(2)8-7-12-21(18,3)4/h17H,6-15H2,1-5H3
• InChIKey: WGDIOSYSTJXJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20345198
• LogD (pH = 7.4): 1.2949686
• Log P: 3.6366737
• Molar Refractivity: 108.0126 cm^3
• Polarizability: 41.579086 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.95
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5