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

• ChemBase ID: 448670
• Molecular Formular: C20H22ClFN4O3
• Molecular Mass: 420.8650832
• Monoisotopic Mass: 420.13644648
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccc(c2)Cl)F)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C20H22ClFN4O3/c21-14-1-2-17(22)16(11-14)20(28)25-8-4-15(5-9-25)26-18(3-7-23-26)24-19(27)13-6-10-29-12-13/h1-3,7,11,13,15H,4-6,8-10,12H2,(H,24,27)
• InChIKey: ZIVTWAHJLOHFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(5-chloro-2-fluorobenzoyl)-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): 1.7149994
• LogD (pH = 7.4): 1.715072
• Log P: 1.7150733
• Molar Refractivity: 118.4874 cm^3
• Polarizability: 40.090965 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: 1.07
• LOG S: -5.89
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4