5-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 377162
• Molecular Formular: C14H14N2
• Molecular Mass: 210.27436
• Monoisotopic Mass: 210.11569846
• SMILES: c12c(c3cnccc3)cccc1CNCC2
• Canonical SMILES: c1ccc(cn1)c1cccc2c1CCNC2
• InChI: InChI=1S/C14H14N2/c1-3-11-10-16-8-6-14(11)13(5-1)12-4-2-7-15-9-12/h1-5,7,9,16H,6,8,10H2
• InChIKey: CYSKDZPEICZKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2146356
• LogD (pH = 7.4): -0.0020741008
• Log P: 2.0010362
• Molar Refractivity: 65.5949 cm^3
• Polarizability: 26.741009 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.87
• LOG S: -1.32
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1