2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-3-methoxyphenol

• ChemBase ID: 567662
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(CN2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C24H32N2O4/c1-28-22-8-4-7-21(27)20(22)16-25-10-5-6-19(15-25)26-11-9-17-12-23(29-2)24(30-3)13-18(17)14-26/h4,7-8,12-13,19,27H,5-6,9-11,14-16H2,1-3H3
• InChIKey: TTXZETGYPVHLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-3-methoxyphenol
• IUPAC Traditional name: 2-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-3-methoxyphenol
• Synonyms: 2-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.256373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12943484
• LogD (pH = 7.4): 1.6989601
• Log P: 2.4515493
• Molar Refractivity: 119.1237 cm^3
• Polarizability: 46.164745 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.65
• LOG S: -2.5
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 3