N-[(2-fluorophenyl)methyl]-3-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 856122
• Molecular Formular: C25H31FN2O3
• Molecular Mass: 426.5236432
• Monoisotopic Mass: 426.23187108
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H31FN2O3/c1-31-22-9-4-6-19(16-22)12-14-25(30)28-15-5-7-20(18-28)11-13-24(29)27-17-21-8-2-3-10-23(21)26/h2-4,6,8-10,16,20H,5,7,11-15,17-18H2,1H3,(H,27,29)
• InChIKey: SOCKJEYEQSRRGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[3-(3-methoxyphenyl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9774475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6064436
• LogD (pH = 7.4): 3.6064441
• Log P: 3.6064441
• Molar Refractivity: 119.0743 cm^3
• Polarizability: 45.879696 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -5.3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8