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

• ChemBase ID: 856779
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(n(ncc1)C1CCN(CC(C)(C)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-21(2,3)15-24-13-10-17(11-14-24)25-19(9-12-22-25)23-20(26)16-5-7-18(27-4)8-6-16/h5-9,12,17H,10-11,13-15H2,1-4H3,(H,23,26)
• InChIKey: XOGMGJRYJPWEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.8144655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29466796
• LogD (pH = 7.4): 1.0380344
• Log P: 3.0737207
• Molar Refractivity: 119.8048 cm^3
• Polarizability: 41.394947 Å^3
• Polar Surface Area: 59.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.43
• Polar Surface Area: 59.39 Å^2