3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 753578
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)cc2c(nc1)cccc2
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-16(23-10-12-26-13-11-23)17-6-8-24(9-7-17)21(25)19-14-18-4-2-3-5-20(18)22-15-19/h2-5,14-17H,6-13H2,1H3
• InChIKey: BQDWFGZNQIXOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}quinoline
• Synonyms: 3-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4795022
• LogD (pH = 7.4): 1.2952397
• Log P: 2.1143744
• Molar Refractivity: 102.6135 cm^3
• Polarizability: 40.808342 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.55
• LOG S: -3.1
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3