prop-2-en-1-yl 4-[(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

• ChemBase ID: 666887
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)OCC=C)CC1)C)c1ccccc1
• Canonical SMILES: C=CCOC(=O)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-13-26-19(25)22-11-9-15(10-12-22)14-17-20-21(2)18(24)23(17)16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3
• InChIKey: YDIRISDRJFTSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 4-[(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl 4-[(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
• Synonyms: allyl 4-[(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7981148
• LogD (pH = 7.4): 2.7981148
• Log P: 2.7981148
• Molar Refractivity: 98.0955 cm^3
• Polarizability: 37.543385 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.94
• LOG S: -2.6
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 6