N-(2-fluorophenyl)-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide

• ChemBase ID: 540954
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: C(=O)(N1CCOCC1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C20H28FN3O3/c21-17-5-1-2-6-18(17)22-19(25)8-7-16-4-3-9-23(14-16)15-20(26)24-10-12-27-13-11-24/h1-2,5-6,16H,3-4,7-15H2,(H,22,25)
• InChIKey: SFEHGUBKQHSHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[2-(morpholin-4-yl)-2-oxoethyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7880933
• LogD (pH = 7.4): 0.9333778
• Log P: 1.4513001
• Molar Refractivity: 102.7375 cm^3
• Polarizability: 38.97377 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.43
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6