N-[(2-chloro-4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 457024
• Molecular Formular: C18H20ClFN2O2
• Molecular Mass: 350.8150032
• Monoisotopic Mass: 350.11973379
• SMILES: C1(C(=O)NCc2c(cc(cc2)F)Cl)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN2O2/c19-17-9-15(20)6-5-13(17)10-21-18(23)14-3-1-7-22(11-14)12-16-4-2-8-24-16/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)
• InChIKey: BVEZJVBKYMDJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-chloro-4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(2-chloro-4-fluorobenzyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15573321
• LogD (pH = 7.4): 1.892155
• Log P: 3.0918605
• Molar Refractivity: 91.5722 cm^3
• Polarizability: 35.09653 Å^3
• Polar Surface Area: 45.48 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: 2.23
• LOG S: -3.66
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5