3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase ID: 445796
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(C(=O)N2CCN(CC2)CCOCC)cc2c(nc1)CCCC2
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C18H27N3O2/c1-2-23-12-11-20-7-9-21(10-8-20)18(22)16-13-15-5-3-4-6-17(15)19-14-16/h13-14H,2-12H2,1H3
• InChIKey: GZXHMRBWSFKQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• Synonyms: 3-{[4-(2-ethoxyethyl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26961136
• LogD (pH = 7.4): 1.454381
• Log P: 1.536688
• Molar Refractivity: 91.6735 cm^3
• Polarizability: 34.969204 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.49
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5