N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase ID: 338961
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1(c(cc(n1)C)CNC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H26N4O/c1-4-19-7-5-13(6-8-19)10-15(20)16-11-14-9-12(2)17-18(14)3/h9,13H,4-8,10-11H2,1-3H3,(H,16,20)
• InChIKey: CFKWDNDLJIIVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.665387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7961278
• LogD (pH = 7.4): -1.2250355
• Log P: 0.42912745
• Molar Refractivity: 92.3976 cm^3
• Polarizability: 31.076712 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -1.7
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5