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

• ChemBase ID: 694460
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-26-20-7-3-2-5-16(20)8-13-21(25)24-14-4-6-19(15-24)23-18-11-9-17(22)10-12-18/h2-3,5,7,9-12,19,23H,4,6,8,13-15H2,1H3
• InChIKey: LFSKWEUBNPUSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3626385
• LogD (pH = 7.4): 3.4202795
• Log P: 3.4210665
• Molar Refractivity: 101.7558 cm^3
• Polarizability: 38.444828 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: 3.83
• LOG S: -4.89
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5