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

• ChemBase ID: 512023
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H25FN4O2/c25-20-3-1-2-19(15-20)24(30)27-23-6-10-26-29(23)21-7-11-28(12-8-21)16-17-4-5-22-18(14-17)9-13-31-22/h1-6,10,14-15,21H,7-9,11-13,16H2,(H,27,30)
• InChIKey: JUXKVIWXZGDEPB-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-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5699752
• LogD (pH = 7.4): 2.3354094
• Log P: 3.3584802
• Molar Refractivity: 129.8011 cm^3
• Polarizability: 44.31783 Å^3
• Polar Surface Area: 59.39 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: 3.24
• LOG S: -5.67
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5