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

• ChemBase ID: 761957
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2oc3c(c2)cccc3)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C26H28N4O3/c1-32-25(19-7-3-2-4-8-19)26(31)28-24-11-14-27-30(24)21-12-15-29(16-13-21)18-22-17-20-9-5-6-10-23(20)33-22/h2-11,14,17,21,25H,12-13,15-16,18H2,1H3,(H,28,31)
• InChIKey: QXDMHJDPIKKWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35724732
• LogD (pH = 7.4): 2.0854576
• Log P: 3.320819
• Molar Refractivity: 138.6713 cm^3
• Polarizability: 49.87987 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.44
• LOG S: -5.64
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6