N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 764408
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H28N4O3/c1-31-23-5-3-2-4-21(23)25(30)27-24-8-12-26-29(24)20-9-13-28(14-10-20)17-18-6-7-22-19(16-18)11-15-32-22/h2-8,12,16,20H,9-11,13-15,17H2,1H3,(H,27,30)
• InChIKey: FKSFCSVVQNGABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26967055
• LogD (pH = 7.4): 2.035113
• Log P: 3.058107
• Molar Refractivity: 136.0479 cm^3
• Polarizability: 47.17528 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: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -5.26
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5