3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-ol

• ChemBase ID: 588081
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(CC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2,15-24)14-22-8-5-6-18(13-22)23-9-7-16-10-19(25-3)20(26-4)11-17(16)12-23/h10-11,18,24H,5-9,12-15H2,1-4H3
• InChIKey: DFCHUFMJMCAOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-ol
• Synonyms: 3-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93238735
• LogD (pH = 7.4): 0.4384679
• Log P: 2.4649305
• Molar Refractivity: 105.984 cm^3
• Polarizability: 41.43822 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -1.64
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4