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

• ChemBase ID: 515871
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2c3c(CCC2)cccc3)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H32N4O2/c30-24-12-11-21(19-29(24)18-13-22-9-3-4-14-26-22)25(31)27-15-6-17-28-16-5-8-20-7-1-2-10-23(20)28/h1-4,7,9-10,14,21H,5-6,8,11-13,15-19H2,(H,27,31)
• InChIKey: RHPVCKXZFHTTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-[2-(pyridin-2-yl)ethyl]-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-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.690181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8282058
• LogD (pH = 7.4): 2.157705
• Log P: 2.163488
• Molar Refractivity: 122.4869 cm^3
• Polarizability: 46.82642 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -5.03
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8