1-{6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 843172
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: n1c(N2CCC(N3Cc4c(CC3)cccc4)CC2)cccc1C(O)C
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)N1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C21H27N3O/c1-16(25)20-7-4-8-21(22-20)23-13-10-19(11-14-23)24-12-9-17-5-2-3-6-18(17)15-24/h2-8,16,19,25H,9-15H2,1H3
• InChIKey: NYJMGNLAYYRMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyridin-2-yl}ethanol
• Synonyms: 1-{6-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-pyridinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1581335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4720418
• LogD (pH = 7.4): 1.5207722
• Log P: 3.132129
• Molar Refractivity: 102.8041 cm^3
• Polarizability: 39.19632 Å^3
• Polar Surface Area: 39.6 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: 2.35
• LOG S: -2.66
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3