N-[1-(1-cyclohexylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide

• ChemBase ID: 841577
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCCC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-10-6-5-9-19(20)22(27)24-21-11-14-23-26(21)18-12-15-25(16-13-18)17-7-3-2-4-8-17/h5-6,9-11,14,17-18H,2-4,7-8,12-13,15-16H2,1H3,(H,24,27)
• InChIKey: GIIBKZNBSFLXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclohexylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[2-(1-cyclohexylpiperidin-4-yl)pyrazol-3-yl]-2-methoxybenzamide
• Synonyms: N-[1-(1-cyclohexyl-4-piperidinyl)-1H-pyrazol-5-yl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.20081693
• LogD (pH = 7.4): 0.7765551
• Log P: 3.2506871
• Molar Refractivity: 122.6767 cm^3
• Polarizability: 42.510666 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.291871
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.02
• LOG S: -5.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1