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

• ChemBase ID: 681521
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: S(=O)(=O)(NCC1CN(Cc2cn(nc2)C=C)CCC1)C(C)C
• Canonical SMILES: C=Cn1ncc(c1)CN1CCCC(C1)CNS(=O)(=O)C(C)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-19-12-15(8-16-19)11-18-7-5-6-14(10-18)9-17-22(20,21)13(2)3/h4,8,12-14,17H,1,5-7,9-11H2,2-3H3
• InChIKey: SBFWTUQPMLZIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.437118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0452476
• LogD (pH = 7.4): 0.5945384
• Log P: 0.95215917
• Molar Refractivity: 99.7571 cm^3
• Polarizability: 35.17928 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -1.37
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6