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

• ChemBase ID: 722028
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N4O3/c1-15-3-4-17(13-16(15)2)22(28)25-10-6-19(7-11-25)26-20(5-9-23-26)24-21(27)18-8-12-29-14-18/h3-5,9,13,18-19H,6-8,10-12,14H2,1-2H3,(H,24,27)
• InChIKey: TXXDABPKUKNLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9950954
• LogD (pH = 7.4): 1.9951682
• Log P: 1.9951695
• Molar Refractivity: 123.5486 cm^3
• Polarizability: 41.95882 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -5.83
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4