4-methoxy-2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 736006
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2c(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)N1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C22H28N2O2/c1-26-21-8-9-22(25)19(13-21)14-23-11-4-7-20(16-23)24-12-10-17-5-2-3-6-18(17)15-24/h2-3,5-6,8-9,13,20,25H,4,7,10-12,14-16H2,1H3
• InChIKey: PENRQOGHLCRUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-4-methoxyphenol
• Synonyms: 2-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.643876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32841444
• LogD (pH = 7.4): 1.8407654
• Log P: 2.8972318
• Molar Refractivity: 106.1973 cm^3
• Polarizability: 41.14921 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -2.52
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3