5-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 502889
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: c12c(c3ncc(CN4CCCCC4)cc3)cccc1CNCC2
• Canonical SMILES: C1CCN(CC1)Cc1ccc(nc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C20H25N3/c1-2-11-23(12-3-1)15-16-7-8-20(22-13-16)19-6-4-5-17-14-21-10-9-18(17)19/h4-8,13,21H,1-3,9-12,14-15H2
• InChIKey: SSIKYDVBJSHHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1311288
• LogD (pH = 7.4): -0.31283948
• Log P: 3.1786494
• Molar Refractivity: 95.9076 cm^3
• Polarizability: 38.582893 Å^3
• Polar Surface Area: 28.16 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: -2.44
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3