N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 376405
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-8-3-2-7-18(19)21(26)23-20-9-12-22-25(20)17-10-13-24(14-11-17)15-16-5-4-6-16/h2-3,7-9,12,16-17H,4-6,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: VOSLDJFWCUCQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide
• IUPAC Traditional name: N-{2-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxybenzamide
• Synonyms: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7379281
• LogD (pH = 7.4): 0.4425417
• Log P: 2.6765625
• Molar Refractivity: 118.2055 cm^3
• Polarizability: 40.66935 Å^3
• Polar Surface Area: 59.39 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: 3.03
• LOG S: -4.47
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6