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

• ChemBase ID: 520525
• Molecular Formular: C25H31FN2O3
• Molecular Mass: 426.5236432
• Monoisotopic Mass: 426.23187108
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C25H31FN2O3/c1-18-16-21(26)11-12-22(18)27-24(29)13-9-19-6-5-15-28(17-19)25(30)14-10-20-7-3-4-8-23(20)31-2/h3-4,7-8,11-12,16,19H,5-6,9-10,13-15,17H2,1-2H3,(H,27,29)
• InChIKey: KEIUCXXTZJJNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4129605
• LogD (pH = 7.4): 4.4129605
• Log P: 4.412961
• Molar Refractivity: 121.0613 cm^3
• Polarizability: 45.79587 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -6.33
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7