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

• ChemBase ID: 363791
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: c1(C(=O)N2CCN(c3c(F)cccc3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H22FN3O/c21-17-6-2-4-8-19(17)23-9-11-24(12-10-23)20(25)16-13-15-5-1-3-7-18(15)22-14-16/h2,4,6,8,13-14H,1,3,5,7,9-12H2
• InChIKey: KNHYVQSKLRYRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.217954
• LogD (pH = 7.4): 3.2601109
• Log P: 3.2606778
• Molar Refractivity: 96.5963 cm^3
• Polarizability: 35.780994 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.52
• LOG S: -3.83
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2