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

• ChemBase ID: 557686
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(OC)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C21H26N4O4/c1-28-18-4-2-3-15(13-18)21(27)24-10-6-17(7-11-24)25-19(5-9-22-25)23-20(26)16-8-12-29-14-16/h2-5,9,13,16-17H,6-8,10-12,14H2,1H3,(H,23,26)
• InChIKey: CBYQOAQCKGEQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-methoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(3-methoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(3-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): 0.81058145
• LogD (pH = 7.4): 0.8106541
• Log P: 0.8106555
• Molar Refractivity: 119.9294 cm^3
• Polarizability: 40.97516 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: 0.33
• LOG S: -4.76
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4