N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-methoxypiperidine-1-carboxamide

• ChemBase ID: 620385
• Molecular Formular: C20H23FN2O2S
• Molecular Mass: 374.4722232
• Monoisotopic Mass: 374.14642721
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1c(SCc2c(F)cccc2)cccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2S/c1-25-16-8-6-12-23(13-16)20(24)22-18-10-4-5-11-19(18)26-14-15-7-2-3-9-17(15)21/h2-5,7,9-11,16H,6,8,12-14H2,1H3,(H,22,24)
• InChIKey: IYEJTONBVXSWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-methoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-3-methoxypiperidine-1-carboxamide
• Synonyms: N-{2-[(2-fluorobenzyl)thio]phenyl}-3-methoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.42404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.134966
• LogD (pH = 7.4): 4.134962
• Log P: 4.134966
• Molar Refractivity: 105.2829 cm^3
• Polarizability: 39.653366 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.39
• LOG S: -3.97
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5