[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methanol

• ChemBase ID: 581118
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(cc2c(cc1)CCNC2)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1ccc2c(c1)CNCC2
• InChI: InChI=1S/C16H17NO/c18-11-14-3-1-2-4-16(14)13-6-5-12-7-8-17-10-15(12)9-13/h1-6,9,17-18H,7-8,10-11H2
• InChIKey: WJLCPKHQNIVFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methanol
• IUPAC Traditional name: [2-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methanol
• Synonyms: [2-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.708329
• LogD (pH = 7.4): 0.4505566
• Log P: 2.4513588
• Molar Refractivity: 74.5677 cm^3
• Polarizability: 30.07799 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.98
• LOG S: -1.63
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2