5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxylic acid

• ChemBase ID: 685491
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(C(=O)O)cc(c2c3c(CNCC3)ccc2)cnc1
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C15H14N2O2/c18-15(19)12-6-11(8-17-9-12)13-3-1-2-10-7-16-5-4-14(10)13/h1-3,6,8-9,16H,4-5,7H2,(H,18,19)
• InChIKey: CCPZIQWLSIDRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(1,2,3,4-tetrahydroisoquinolin-5-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9614668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8232991
• LogD (pH = 7.4): -0.81647635
• Log P: -0.81443983
• Molar Refractivity: 72.8511 cm^3
• Polarizability: 28.953554 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.32
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2