N-(2-fluoro-4-methylphenyl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase ID: 769216
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: C(=O)(N1CC(COc2cc(OC)ccc2)CCC1)Nc1c(cc(cc1)C)F
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C21H25FN2O3/c1-15-8-9-20(19(22)11-15)23-21(25)24-10-4-5-16(13-24)14-27-18-7-3-6-17(12-18)26-2/h3,6-9,11-12,16H,4-5,10,13-14H2,1-2H3,(H,23,25)
• InChIKey: GSOLXVHFMVGROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methylphenyl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-fluoro-4-methylphenyl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• Synonyms: N-(2-fluoro-4-methylphenyl)-3-[(3-methoxyphenoxy)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.560733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9775832
• LogD (pH = 7.4): 3.977555
• Log P: 3.9775836
• Molar Refractivity: 103.8153 cm^3
• Polarizability: 39.04629 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -5.04
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5