2-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}acetamide

• ChemBase ID: 679675
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N2C(CC(=O)N)CCCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1CC(=O)N
• InChI: InChI=1S/C18H22N4O3/c1-25-14-7-5-12(6-8-14)15-11-16(21-20-15)18(24)22-9-3-2-4-13(22)10-17(19)23/h5-8,11,13H,2-4,9-10H2,1H3,(H2,19,23)(H,20,21)
• InChIKey: RDUPCUPBZLZBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}acetamide
• IUPAC Traditional name: 2-{1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperidin-2-yl}acetamide
• Synonyms: 2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1889428
• LogD (pH = 7.4): 1.185049
• Log P: 1.1890144
• Molar Refractivity: 94.1405 cm^3
• Polarizability: 36.812164 Å^3
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.59
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 5