2-(1-benzoylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 726735
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(Cc2c(C(C1)O)cccc2)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2/c24-20-15-23(14-17-8-4-5-9-19(17)20)18-10-12-22(13-11-18)21(25)16-6-2-1-3-7-16/h1-9,18,20,24H,10-15H2
• InChIKey: IEIAYHVFFRTBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzoylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(1-benzoylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(1-benzoylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61196977
• LogD (pH = 7.4): 1.1569299
• Log P: 2.1434097
• Molar Refractivity: 99.5106 cm^3
• Polarizability: 38.17056 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.02
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2