2-[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid

• ChemBase ID: 416667
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c12c(c3ncc(CC(=O)O)cc3)cccc1CNCC2
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H16N2O2/c19-16(20)8-11-4-5-15(18-9-11)14-3-1-2-12-10-17-7-6-13(12)14/h1-5,9,17H,6-8,10H2,(H,19,20)
• InChIKey: QFNQUJJVPHGRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid
• IUPAC Traditional name: [6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid
• Synonyms: [6-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4410558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46374366
• LogD (pH = 7.4): -0.45084164
• Log P: -0.44871622
• Molar Refractivity: 76.5305 cm^3
• Polarizability: 30.821695 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -4.17
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3