N-cyclohexyl-3-{[3-(piperidin-3-yl)phenyl]formamido}propanamide

• ChemBase ID: 693304
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C21H31N3O2/c25-20(24-19-9-2-1-3-10-19)11-13-23-21(26)17-7-4-6-16(14-17)18-8-5-12-22-15-18/h4,6-7,14,18-19,22H,1-3,5,8-13,15H2,(H,23,26)(H,24,25)
• InChIKey: MWPOVCKFGQMCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[3-(piperidin-3-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[3-(piperidin-3-yl)phenyl]formamido}propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-3-piperidin-3-ylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8792925
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0545732
• LogD (pH = 7.4): -0.3124277
• Log P: 2.1615808
• Molar Refractivity: 103.8942 cm^3
• Polarizability: 40.13858 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.29
• LOG S: -3.76
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6