N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 841555
• Molecular Formular: C24H28F2N2O2
• Molecular Mass: 414.4881264
• Monoisotopic Mass: 414.21188459
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C24H28F2N2O2/c1-17-15-20(25)10-11-22(17)27-23(29)12-8-18-5-4-14-28(16-18)24(30)13-9-19-6-2-3-7-21(19)26/h2-3,6-7,10-11,15,18H,4-5,8-9,12-14,16H2,1H3,(H,27,29)
• InChIKey: PAEVCKLYAMXNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7133336
• LogD (pH = 7.4): 4.713334
• Log P: 4.713334
• Molar Refractivity: 114.8145 cm^3
• Polarizability: 42.953827 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -6.57
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7