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

• ChemBase ID: 438237
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2)CCOc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c31-26(12-17-32-23-4-2-1-3-5-23)28-25-8-13-27-30(25)22-9-14-29(15-10-22)19-20-6-7-24-21(18-20)11-16-33-24/h1-8,13,18,22H,9-12,14-17,19H2,(H,28,31)
• InChIKey: OUFKMJFDQOILCZ-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}-3-phenoxypropanamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32619914
• LogD (pH = 7.4): 2.0915375
• Log P: 3.11552
• Molar Refractivity: 139.5757 cm^3
• Polarizability: 49.04079 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.5
• LOG S: -5.91
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8