3-acetamido-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide

• ChemBase ID: 363832
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N(C1CN(CCCc2ccccc2)CCC1)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O2/c1-19(28)25-22-13-6-12-21(17-22)24(29)26(2)23-14-8-16-27(18-23)15-7-11-20-9-4-3-5-10-20/h3-6,9-10,12-13,17,23H,7-8,11,14-16,18H2,1-2H3,(H,25,28)
• InChIKey: PIBZZBNIYMATID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 3-acetamido-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
• Synonyms: 3-(acetylamino)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42118996
• LogD (pH = 7.4): 2.1246974
• Log P: 3.4508607
• Molar Refractivity: 118.9917 cm^3
• Polarizability: 44.93487 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -4.92
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7