3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 391596
• Molecular Formular: C21H24ClFN2O3
• Molecular Mass: 406.8782632
• Monoisotopic Mass: 406.14594854
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H24ClFN2O3/c1-14-4-7-17(28-14)12-24-20(26)9-5-15-3-2-10-25(13-15)21(27)16-6-8-19(23)18(22)11-16/h4,6-8,11,15H,2-3,5,9-10,12-13H2,1H3,(H,24,26)
• InChIKey: YRASWGARFBNMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-[1-(3-chloro-4-fluorobenzoyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2032337
• LogD (pH = 7.4): 3.2032335
• Log P: 3.203234
• Molar Refractivity: 106.3041 cm^3
• Polarizability: 40.076694 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -5.84
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6