N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase ID: 828960
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)CN1C(=O)CCCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CN1CCCCC1=O
• InChI: InChI=1S/C20H26N4O2/c1-14-8-4-5-9-18(14)24-16(3)17(12-21-24)15(2)22-19(25)13-23-11-7-6-10-20(23)26/h4-5,8-9,12,15H,6-7,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: SNDOWVGUNKENHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• Synonyms: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(2-oxo-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9231079
• LogD (pH = 7.4): 1.9232002
• Log P: 1.9232016
• Molar Refractivity: 102.1431 cm^3
• Polarizability: 39.188507 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.93
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5