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

• ChemBase ID: 676805
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(CN3CC(N4Cc5c(CC4)cccc5)CCC3)cccc1non2
• Canonical SMILES: C1CN(CC(C1)N1CCc2c(C1)cccc2)Cc1cccc2c1non2
• InChI: InChI=1S/C21H24N4O/c1-2-6-17-14-25(12-10-16(17)5-1)19-8-4-11-24(15-19)13-18-7-3-9-20-21(18)23-26-22-20/h1-3,5-7,9,19H,4,8,10-15H2
• InChIKey: KNXMTDKWPPAQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25709242
• LogD (pH = 7.4): 1.9202937
• Log P: 3.513236
• Molar Refractivity: 103.83 cm^3
• Polarizability: 40.681152 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.04
• LOG S: -1.64
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 3