4-ethyl-N1-[3-(3-fluorophenyl)phenyl]-N4-methylpiperidine-1,4-dicarboxamide

• ChemBase ID: 506207
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: C(=O)(N1CCC(C(=O)NC)(CC1)CC)Nc1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CNC(=O)C1(CC)CCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O2/c1-3-22(20(27)24-2)10-12-26(13-11-22)21(28)25-19-9-5-7-17(15-19)16-6-4-8-18(23)14-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: CISWJNIDOMARSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N1-[3-(3-fluorophenyl)phenyl]-N4-methylpiperidine-1,4-dicarboxamide
• IUPAC Traditional name: 4-ethyl-N1-[3-(3-fluorophenyl)phenyl]-N4-methylpiperidine-1,4-dicarboxamide
• Synonyms: 4-ethyl-N~1~-(3'-fluorobiphenyl-3-yl)-N~4~-methylpiperidine-1,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276931
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6051168
• LogD (pH = 7.4): 3.6051166
• Log P: 3.605117
• Molar Refractivity: 108.9465 cm^3
• Polarizability: 42.14629 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -4.54
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4