N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase ID: 628533
• Molecular Formular: C18H27FN2O3
• Molecular Mass: 338.4169832
• Monoisotopic Mass: 338.20057095
• SMILES: N1(C(=O)NCCc2c(F)cccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C18H27FN2O3/c1-24-12-9-18(14-22)8-4-11-21(13-18)17(23)20-10-7-15-5-2-3-6-16(15)19/h2-3,5-6,22H,4,7-14H2,1H3,(H,20,23)
• InChIKey: RQNPACNOGSUWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4266154
• LogD (pH = 7.4): 1.4266157
• Log P: 1.4266158
• Molar Refractivity: 91.484 cm^3
• Polarizability: 35.046284 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.27
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7