(2-ethoxy-5-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase ID: 638483
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N2O2/c1-2-28-24-10-9-19(14-22(24)18-27)15-25-12-5-8-23(17-25)26-13-11-20-6-3-4-7-21(20)16-26/h3-4,6-7,9-10,14,23,27H,2,5,8,11-13,15-18H2,1H3
• InChIKey: ZRPNTKXJQNCBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48642993
• LogD (pH = 7.4): 2.2407615
• Log P: 3.5950003
• Molar Refractivity: 115.7809 cm^3
• Polarizability: 44.850094 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -3.25
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4