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

• ChemBase ID: 683192
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: c1(c2c(CNCC2)ccc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1c1cccc2c1CCNC2
• InChI: InChI=1S/C15H16N2/c1-11-9-16-7-5-13(11)15-4-2-3-12-10-17-8-6-14(12)15/h2-5,7,9,17H,6,8,10H2,1H3
• InChIKey: AWBFOWOQZSJCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9281395
• LogD (pH = 7.4): 0.4949126
• Log P: 2.5144575
• Molar Refractivity: 70.6361 cm^3
• Polarizability: 28.502188 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: 2.24
• LOG S: -1.74
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1