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

• ChemBase ID: 432583
• Molecular Formular: C24H28ClFN2O2
• Molecular Mass: 430.9427232
• Monoisotopic Mass: 430.18233405
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClFN2O2/c1-17-14-21(26)9-10-22(17)27-23(29)11-7-19-5-3-13-28(16-19)24(30)12-8-18-4-2-6-20(25)15-18/h2,4,6,9-10,14-15,19H,3,5,7-8,11-13,16H2,1H3,(H,27,29)
• InChIKey: FFEYUTZXCFUFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1746764
• LogD (pH = 7.4): 5.174677
• Log P: 5.174677
• Molar Refractivity: 119.4029 cm^3
• Polarizability: 45.15107 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: 4.03
• LOG S: -7.08
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7