2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 652285
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: n1c(onc1Cc1ccccc1)CN1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-31-23-15-20-8-13-30(17-21(20)16-24(23)32-2)22-9-11-29(12-10-22)18-26-27-25(28-33-26)14-19-6-4-3-5-7-19/h3-7,15-16,22H,8-14,17-18H2,1-2H3
• InChIKey: LHDICVBUMBMQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5609034
• LogD (pH = 7.4): 2.7827563
• Log P: 3.6098435
• Molar Refractivity: 130.1898 cm^3
• Polarizability: 49.505726 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.86
• LOG S: -2.92
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 5