N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase ID: 523809
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCCC(C1)CNC(=O)C=C(C)C
• InChI: InChI=1S/C17H26N4O/c1-4-21-13-16(10-19-21)12-20-7-5-6-15(11-20)9-18-17(22)8-14(2)3/h4,8,10,13,15H,1,5-7,9,11-12H2,2-3H3,(H,18,22)
• InChIKey: YYAOVIWOPAPXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-({1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• Synonyms: 3-methyl-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)but-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.785238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8487965
• LogD (pH = 7.4): 0.92515147
• Log P: 1.7656482
• Molar Refractivity: 101.3443 cm^3
• Polarizability: 34.513527 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -2.6
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6