2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 422439
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1c(noc1CN1CCC(N2Cc3c(CC2)cccc3)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc2c(c1)CN(CC2)C1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O3/c1-2-4-19-14-28(12-7-17(19)3-1)20-8-10-27(11-9-20)15-23-25-24(26-31-23)18-5-6-21-22(13-18)30-16-29-21/h1-6,13,20H,7-12,14-16H2
• InChIKey: BZPZMJHUKWUGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.1179268
• LogD (pH = 7.4): 2.6074045
• Log P: 3.726333
• Molar Refractivity: 129.0951 cm^3
• Polarizability: 45.857723 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.9
• LOG S: -2.26
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 4