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

• ChemBase ID: 848877
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N4O/c24-19(16-13-15-3-1-2-4-18(15)21-14-16)23-11-9-22(10-12-23)17-5-7-20-8-6-17/h5-8,13-14H,1-4,9-12H2
• InChIKey: YSJCZZHSISUEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• Synonyms: 3-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8746493
• LogD (pH = 7.4): 1.0651152
• Log P: 1.9003034
• Molar Refractivity: 94.223 cm^3
• Polarizability: 35.213737 Å^3
• Polar Surface Area: 49.33 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: 1.17
• LOG S: -2.55
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2