2-[3-(pyridin-4-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 769809
• Molecular Formular: C18H18N4
• Molecular Mass: 290.36232
• Monoisotopic Mass: 290.1531466
• SMILES: N1(c2nc3c(cc2C#N)CCCC3)CC(C1)c1ccncc1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H18N4/c19-10-15-9-14-3-1-2-4-17(14)21-18(15)22-11-16(12-22)13-5-7-20-8-6-13/h5-9,16H,1-4,11-12H2
• InChIKey: UYYKHOSUKCLKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-4-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-[3-(pyridin-4-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-[3-(4-pyridinyl)-1-azetidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.732226
• LogD (pH = 7.4): 2.921053
• Log P: 2.924231
• Molar Refractivity: 86.6741 cm^3
• Polarizability: 32.29564 Å^3
• Polar Surface Area: 52.81 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: 2.65
• LOG S: -2.55
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2