N-(1-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase ID: 505525
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: c1(n(ncc1)C1CCN(C(=O)COc2c(OC)cccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C22H28N4O5/c1-29-18-4-2-3-5-19(18)31-15-21(27)25-11-7-17(8-12-25)26-20(6-10-23-26)24-22(28)16-9-13-30-14-16/h2-6,10,16-17H,7-9,11-15H2,1H3,(H,24,28)
• InChIKey: NUXURDCLNREDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3840065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47331068
• LogD (pH = 7.4): 0.47338325
• Log P: 0.47338462
• Molar Refractivity: 125.221 cm^3
• Polarizability: 43.729614 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.22
• LOG S: -3.85
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 6