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

• ChemBase ID: 668747
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(N)(C)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C20H27N5O3/c1-20(2,21)19(27)24-12-9-15(10-13-24)25-17(8-11-22-25)23-18(26)14-4-6-16(28-3)7-5-14/h4-8,11,15H,9-10,12-13,21H2,1-3H3,(H,23,26)
• InChIKey: XPBSPAXFSXGLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0249076
• LogD (pH = 7.4): -0.49738786
• Log P: 0.7557112
• Molar Refractivity: 118.5006 cm^3
• Polarizability: 40.859882 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -3.13
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5