N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 396081
• Molecular Formular: C19H22F2N2O3
• Molecular Mass: 364.3863864
• Monoisotopic Mass: 364.15984901
• SMILES: c1(c(c(CNC(=O)C2CN(Cc3occc3)CCC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22F2N2O3/c1-25-16-7-6-13(17(20)18(16)21)10-22-19(24)14-4-2-8-23(11-14)12-15-5-3-9-26-15/h3,5-7,9,14H,2,4,8,10-12H2,1H3,(H,22,24)
• InChIKey: ZDXODNHJKRVEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4467461
• LogD (pH = 7.4): 1.2941612
• Log P: 2.4728465
• Molar Refractivity: 93.447 cm^3
• Polarizability: 35.450592 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.53
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6