2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 861552
• Molecular Formular: C21H27N3
• Molecular Mass: 321.45918
• Monoisotopic Mass: 321.22049788
• SMILES: C1(c2ncc(cc2)C)(CN2Cc3c(CC2)cccc3)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3/c1-17-6-7-20(23-14-17)21(9-11-22-12-10-21)16-24-13-8-18-4-2-3-5-19(18)15-24/h2-7,14,22H,8-13,15-16H2,1H3
• InChIKey: BHNUENXIWUDQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2961283
• LogD (pH = 7.4): -1.1437719
• Log P: 3.252294
• Molar Refractivity: 99.8901 cm^3
• Polarizability: 38.85283 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: 2.68
• LOG S: -2.83
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3