1-(4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 497051
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1nc(cn1CC1CCN(C(=O)C)CC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)N1CCC(CC1)Cn1nnc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-16(26)24-10-6-17(7-11-24)12-25-15-20(21-22-25)14-23-9-8-18-4-2-3-5-19(18)13-23/h2-5,15,17H,6-14H2,1H3
• InChIKey: MOIPFAOOODANFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• Synonyms: 2-({1-[(1-acetylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33536524
• LogD (pH = 7.4): 1.239912
• Log P: 1.5217615
• Molar Refractivity: 113.8014 cm^3
• Polarizability: 39.06431 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -2.32
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4