1-acetyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 536124
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: n1[nH]c(cc1C)CC(NC(=O)C1CCN(C(=O)C)CC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H24N4O2/c1-10(8-14-9-11(2)17-18-14)16-15(21)13-4-6-19(7-5-13)12(3)20/h9-10,13H,4-8H2,1-3H3,(H,16,21)(H,17,18)
• InChIKey: CBUCIGJSUQHHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -2.67

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.805249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5378543
• LogD (pH = 7.4): -0.53654563
• Log P: -0.53652894
• Molar Refractivity: 81.4133 cm^3
• Polarizability: 30.865234 Å^3
• Polar Surface Area: 78.09 Å^2