N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 530583
• Molecular Formular: C21H25FN4O4
• Molecular Mass: 416.4460032
• Monoisotopic Mass: 416.18598352
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C21H25FN4O4/c1-29-18-3-2-14(12-17(18)22)21(28)25-9-5-16(6-10-25)26-19(4-8-23-26)24-20(27)15-7-11-30-13-15/h2-4,8,12,15-16H,5-7,9-11,13H2,1H3,(H,24,27)
• InChIKey: BCXMWCVEBNLFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9532833
• LogD (pH = 7.4): 0.953356
• Log P: 0.9533574
• Molar Refractivity: 120.1458 cm^3
• Polarizability: 40.70836 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -5.1
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4