N-benzyl-3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide

• ChemBase ID: 493152
• Molecular Formular: C23H27F2N3O2
• Molecular Mass: 415.4761864
• Monoisotopic Mass: 415.20713356
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)NCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H27F2N3O2/c24-20-10-8-19(13-21(20)25)15-26-22(29)11-9-18-7-4-12-28(16-18)23(30)27-14-17-5-2-1-3-6-17/h1-3,5-6,8,10,13,18H,4,7,9,11-12,14-16H2,(H,26,29)(H,27,30)
• InChIKey: GNKSHLQXXBNNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carboxamide
• Synonyms: N-benzyl-3-{3-[(3,4-difluorobenzyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2425122
• LogD (pH = 7.4): 3.2425125
• Log P: 3.2425125
• Molar Refractivity: 111.6906 cm^3
• Polarizability: 42.348648 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.46
• LOG S: -6.29
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7