2-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 748121
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1OCC1CCCN(C1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H25FN2O2/c1-23(2)19-11-5-3-9-17(19)21(25)24-13-7-8-16(14-24)15-26-20-12-6-4-10-18(20)22/h3-6,9-12,16H,7-8,13-15H2,1-2H3
• InChIKey: HIFKHQFHTSXGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 2-[3-(2-fluorophenoxymethyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• Synonyms: 2-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6760173
• LogD (pH = 7.4): 3.6763484
• Log P: 3.6763527
• Molar Refractivity: 102.2782 cm^3
• Polarizability: 38.23055 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -4.27
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5