2-[5-(piperidine-1-carbonyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 387189
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(c2ncc(C(=O)N3CCCCC3)cc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1ccc(nc1)N1CC(O)c2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H23N3O2/c24-18-14-23(13-16-6-2-3-7-17(16)18)19-9-8-15(12-21-19)20(25)22-10-4-1-5-11-22/h2-3,6-9,12,18,24H,1,4-5,10-11,13-14H2
• InChIKey: AGSSHMMXDOXPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(piperidine-1-carbonyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[5-(piperidine-1-carbonyl)pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[5-(piperidin-1-ylcarbonyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3773537
• LogD (pH = 7.4): 2.4507713
• Log P: 2.451799
• Molar Refractivity: 98.7867 cm^3
• Polarizability: 36.879597 Å^3
• Polar Surface Area: 56.67 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: 1.12
• LOG S: -3.39
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2