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

• ChemBase ID: 457238
• Molecular Formular: C14H13ClN2
• Molecular Mass: 244.71942
• Monoisotopic Mass: 244.07672611
• SMILES: c1(c2ncccc2Cl)c2c(CNCC2)ccc1
• Canonical SMILES: Clc1cccnc1c1cccc2c1CCNC2
• InChI: InChI=1S/C14H13ClN2/c15-13-5-2-7-17-14(13)12-4-1-3-10-9-16-8-6-11(10)12/h1-5,7,16H,6,8-9H2
• InChIKey: NYZZECGCSVGPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15914431
• LogD (pH = 7.4): 1.042526
• Log P: 2.990931
• Molar Refractivity: 70.0277 cm^3
• Polarizability: 28.540462 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: 2.54
• LOG S: -2.15
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1