N-[1-(1-cyclooctylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase ID: 764215
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCCCCC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)C1CCCCCCC1
• InChI: InChI=1S/C24H34N4O/c1-19-9-7-8-12-22(19)24(29)26-23-13-16-25-28(23)21-14-17-27(18-15-21)20-10-5-3-2-4-6-11-20/h7-9,12-13,16,20-21H,2-6,10-11,14-15,17-18H2,1H3,(H,26,29)
• InChIKey: GBEJWMCMCHAMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclooctylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC Traditional name: N-[2-(1-cyclooctylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• Synonyms: N-[1-(1-cyclooctyl-4-piperidinyl)-1H-pyrazol-5-yl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3361137
• LogD (pH = 7.4): 2.0887372
• Log P: 4.810917
• Molar Refractivity: 130.4567 cm^3
• Polarizability: 45.448017 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -5.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4