2-methoxy-5-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 756893
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2O2/c1-26-22-9-8-17(13-21(22)25)14-23-11-4-7-20(16-23)24-12-10-18-5-2-3-6-19(18)15-24/h2-3,5-6,8-9,13,20,25H,4,7,10-12,14-16H2,1H3
• InChIKey: LKFSQFJXMTVQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 5-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-2-methoxyphenol
• Synonyms: 5-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8049053
• LogD (pH = 7.4): 2.6051154
• Log P: 3.532505
• Molar Refractivity: 106.1973 cm^3
• Polarizability: 41.151463 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: 3.61
• LOG S: -2.56
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3