N-(3-chloro-4-fluorophenyl)-3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 324794
• Molecular Formular: C22H26ClFN2O4
• Molecular Mass: 436.9042432
• Monoisotopic Mass: 436.15651322
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C22H26ClFN2O4/c1-22(2)13-16(27)12-19(30-22)21(29)26-9-7-14(8-10-26)3-6-20(28)25-15-4-5-18(24)17(23)11-15/h4-5,11-12,14H,3,6-10,13H2,1-2H3,(H,25,28)
• InChIKey: IPORQXYMDADIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0461123
• LogD (pH = 7.4): 3.046113
• Log P: 3.0461133
• Molar Refractivity: 114.5461 cm^3
• Polarizability: 42.92271 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -6.21
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5