2,6-dimethoxy-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 639262
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(c(c2)OC)O)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCc3c(C2)cccc3)cc(c1O)OC
• InChI: InChI=1S/C23H30N2O3/c1-27-21-12-17(13-22(28-2)23(21)26)14-24-10-5-8-20(16-24)25-11-9-18-6-3-4-7-19(18)15-25/h3-4,6-7,12-13,20,26H,5,8-11,14-16H2,1-2H3
• InChIKey: LXUYMWWYCUWQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-4-{[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• Synonyms: 4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-2,6-dimethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.426277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66116065
• LogD (pH = 7.4): 2.4603028
• Log P: 3.2449234
• Molar Refractivity: 112.6605 cm^3
• Polarizability: 43.65555 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -2.64
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3