1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidin-4-ol

• ChemBase ID: 567933
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(Cc2c(CC1)cccc2)CCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H24N2O/c19-16-6-9-17(10-7-16)11-12-18-8-5-14-3-1-2-4-15(14)13-18/h1-4,16,19H,5-13H2
• InChIKey: WSJLOMUCPNSABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperidin-4-ol
• Synonyms: 1-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0103776
• LogD (pH = 7.4): -0.31361654
• Log P: 1.2912352
• Molar Refractivity: 79.6537 cm^3
• Polarizability: 30.89551 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -1.08
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3