2-[1-(oxane-2-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 768029
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C2CCN(C(=O)C3OCCCC3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)C(=O)C1CCCCO1
• InChI: InChI=1S/C21H28N2O3/c24-20(23-13-8-16-5-1-2-6-18(16)15-23)17-9-11-22(12-10-17)21(25)19-7-3-4-14-26-19/h1-2,5-6,17,19H,3-4,7-15H2
• InChIKey: IRYLCOAHNHOTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(oxane-2-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(oxane-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[1-(tetrahydro-2H-pyran-2-ylcarbonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7831461
• LogD (pH = 7.4): 1.7831465
• Log P: 1.7831465
• Molar Refractivity: 100.5197 cm^3
• Polarizability: 38.872147 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -3.39
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2