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

• ChemBase ID: 836515
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-7-5-17(6-8-19)21(26)23-20-9-12-22-25(20)18-10-13-24(14-11-18)15-16-3-2-4-16/h5-9,12,16,18H,2-4,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: LPARSQAMUOGZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7379477
• LogD (pH = 7.4): 0.4424418
• Log P: 2.6765625
• Molar Refractivity: 118.2055 cm^3
• Polarizability: 40.66668 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: 3.41
• LOG S: -4.8
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6