2-methoxy-N-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 637072
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1OCCC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H28N4O3/c1-27-19-7-3-2-6-18(19)21(26)23-20-8-11-22-25(20)16-9-12-24(13-10-16)15-17-5-4-14-28-17/h2-3,6-8,11,16-17H,4-5,9-10,12-15H2,1H3,(H,23,26)
• InChIKey: BWSSTPHOLLYDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methoxy-N-{1-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2034032
• LogD (pH = 7.4): 0.47944602
• Log P: 1.8700056
• Molar Refractivity: 119.9172 cm^3
• Polarizability: 41.370026 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.34
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6