2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 786560
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c12c(non1)ccc(c2)CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C23H28N4O3/c1-28-22-11-17-7-9-27(14-18(17)12-23(22)29-2)19-4-3-8-26(15-19)13-16-5-6-20-21(10-16)25-30-24-20/h5-6,10-12,19H,3-4,7-9,13-15H2,1-2H3
• InChIKey: UOKHZWZUJHDISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.13176747
• LogD (pH = 7.4): 1.8714076
• Log P: 3.1978934
• Molar Refractivity: 116.7564 cm^3
• Polarizability: 45.686474 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: -1.53
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 3