3-{[(2-chlorophenyl)formamido]methyl}-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase ID: 865996
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: C(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C17H24ClN3O2/c1-12(2)20-17(23)21-9-5-6-13(11-21)10-19-16(22)14-7-3-4-8-15(14)18/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: HMEZQZJOPDKRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-chlorophenyl)formamido]methyl}-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{[(2-chlorophenyl)formamido]methyl}-N-isopropylpiperidine-1-carboxamide
• Synonyms: 3-{[(2-chlorobenzoyl)amino]methyl}-N-isopropyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.070978
• LogD (pH = 7.4): 2.070978
• Log P: 2.0709784
• Molar Refractivity: 92.0202 cm^3
• Polarizability: 35.10043 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: 1.7
• LOG S: -5.04
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3