2-(2-hydroxyphenoxy)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 690264
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)COc2c(O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)COc1ccccc1O
• InChI: InChI=1S/C22H26N2O3/c25-20-7-3-4-8-21(20)27-16-22(26)23-13-10-19(11-14-23)24-12-9-17-5-1-2-6-18(17)15-24/h1-8,19,25H,9-16H2
• InChIKey: DQUCXIZDNNGCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenoxy)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
• Synonyms: 2-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethoxy}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.968307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7453899
• LogD (pH = 7.4): 0.87593234
• Log P: 2.103812
• Molar Refractivity: 105.5756 cm^3
• Polarizability: 40.816177 Å^3
• Polar Surface Area: 53.01 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: 2.47
• LOG S: -3.98
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4