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

• ChemBase ID: 379452
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCC2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-29-19-8-6-16(7-9-19)21(27)24-20-10-13-23-26(20)18-11-14-25(15-12-18)22(28)17-4-2-3-5-17/h6-10,13,17-18H,2-5,11-12,14-15H2,1H3,(H,24,27)
• InChIKey: MOAVNKQGFBESGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3471732
• LogD (pH = 7.4): 2.3472433
• Log P: 2.3472445
• Molar Refractivity: 122.5349 cm^3
• Polarizability: 42.28351 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -5.0
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4