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

• ChemBase ID: 586778
• Molecular Formular: C25H31FN2O2
• Molecular Mass: 410.5242432
• Monoisotopic Mass: 410.23695646
• SMILES: N1(C(=O)CCc2c(C)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C25H31FN2O2/c1-18-6-3-4-8-21(18)10-14-25(30)28-15-5-7-20(17-28)9-13-24(29)27-23-12-11-22(26)16-19(23)2/h3-4,6,8,11-12,16,20H,5,7,9-10,13-15,17H2,1-2H3,(H,27,29)
• InChIKey: MQGICBWQUNYWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.084053
• LogD (pH = 7.4): 5.0840535
• Log P: 5.0840535
• Molar Refractivity: 119.6393 cm^3
• Polarizability: 45.034645 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -6.65
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7