6-oxo-1-(2-phenylethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 351014
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2c3c(CCC2)cccc3)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H33N3O2/c30-25-14-13-23(20-29(25)19-15-21-8-2-1-3-9-21)26(31)27-16-7-18-28-17-6-11-22-10-4-5-12-24(22)28/h1-5,8-10,12,23H,6-7,11,13-20H2,(H,27,31)
• InChIKey: YQKNWMZKVLWCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(2-phenylethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.943441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0600276
• LogD (pH = 7.4): 3.3461385
• Log P: 3.3513367
• Molar Refractivity: 125.2216 cm^3
• Polarizability: 47.73101 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -5.49
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8