3-(2-fluorophenyl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase ID: 395339
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C21H25FN2O2/c1-26-19-11-9-17(10-12-19)23-18-6-4-14-24(15-18)21(25)13-8-16-5-2-3-7-20(16)22/h2-3,5,7,9-12,18,23H,4,6,8,13-15H2,1H3
• InChIKey: XJWMFMOMVWIXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(2-fluorophenyl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0593352
• LogD (pH = 7.4): 3.4139912
• Log P: 3.4210665
• Molar Refractivity: 101.7558 cm^3
• Polarizability: 38.443584 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.71
• LOG S: -4.78
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5