2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 611577
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c12c(CN3CC(N4Cc5c(cc(c(c5)OC)OC)CC4)CCC3)cccc1non2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C23H28N4O3/c1-28-21-11-16-8-10-27(14-18(16)12-22(21)29-2)19-6-4-9-26(15-19)13-17-5-3-7-20-23(17)25-30-24-20/h3,5,7,11-12,19H,4,6,8-10,13-15H2,1-2H3
• InChIKey: SRAFXEKHPVUPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.0058276285
• LogD (pH = 7.4): 1.6552826
• Log P: 3.1978934
• Molar Refractivity: 116.7564 cm^3
• Polarizability: 45.687584 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.88
• LOG S: -1.39
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 3