N-(4-fluoro-2-methylphenyl)-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 854828
• Molecular Formular: C25H27FN2O3
• Molecular Mass: 422.4918832
• Monoisotopic Mass: 422.20057095
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C25H27FN2O3/c1-16-12-21(26)7-8-22(16)27-24(29)10-5-18-4-3-11-28(15-18)25(30)19-6-9-23-20(14-19)13-17(2)31-23/h6-9,12-14,18H,3-5,10-11,15H2,1-2H3,(H,27,29)
• InChIKey: JFTYBSNTPMSSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5045824
• LogD (pH = 7.4): 4.504583
• Log P: 4.504583
• Molar Refractivity: 119.9365 cm^3
• Polarizability: 45.51182 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -6.78
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5