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

• ChemBase ID: 505495
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2c3c(CCC2)cccc3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H31N3O3/c1-27-15-14-24-16-18(9-10-20(24)25)21(26)22-11-5-13-23-12-4-7-17-6-2-3-8-19(17)23/h2-3,6,8,18H,4-5,7,9-16H2,1H3,(H,22,26)
• InChIKey: QTNVGIRYNNAIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-6-oxo-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]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.918468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99991786
• LogD (pH = 7.4): 1.2860286
• Log P: 1.291227
• Molar Refractivity: 106.8975 cm^3
• Polarizability: 40.671974 Å^3
• Polar Surface Area: 61.88 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: 2.62
• LOG S: -3.33
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7