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

• ChemBase ID: 590885
• Molecular Formular: C20H23ClN4O3
• Molecular Mass: 402.87462
• Monoisotopic Mass: 402.1458683
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN4O3/c21-16-3-1-2-14(12-16)20(27)24-9-5-17(6-10-24)25-18(4-8-22-25)23-19(26)15-7-11-28-13-15/h1-4,8,12,15,17H,5-7,9-11,13H2,(H,23,26)
• InChIKey: IZKXPJOCFWSCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.5723714
• Molar Refractivity: 118.271 cm^3
• Polarizability: 40.345345 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.384283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5722973
• LogD (pH = 7.4): 1.57237

供应商提供(Chembridge)

• Log P: 0.9
• LOG S: -5.63
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1