N-(2-fluorophenyl)-3-[1-(4-methoxypyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 367752
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: N1(C(=O)c2cc(ccn2)OC)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccnc(c1)C(=O)N1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-28-16-10-11-23-19(13-16)21(27)25-12-4-5-15(14-25)8-9-20(26)24-18-7-3-2-6-17(18)22/h2-3,6-7,10-11,13,15H,4-5,8-9,12,14H2,1H3,(H,24,26)
• InChIKey: OTTPLWOKTHNRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6425283
• LogD (pH = 7.4): 2.6429665
• Log P: 2.6429832
• Molar Refractivity: 104.8388 cm^3
• Polarizability: 39.279095 Å^3
• Polar Surface Area: 71.53 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: 2.29
• LOG S: -3.97
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6