4-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 830910
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: c12c(CN3CC(N4CCN(Cc5cc6c(OCO6)cc5)CC4)CCC3)cccc1non2
• Canonical SMILES: C1CN(CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1cccc2c1non2
• InChI: InChI=1S/C24H29N5O3/c1-3-19(24-21(5-1)25-32-26-24)15-28-8-2-4-20(16-28)29-11-9-27(10-12-29)14-18-6-7-22-23(13-18)31-17-30-22/h1,3,5-7,13,20H,2,4,8-12,14-17H2
• InChIKey: JDLQKRVLWQNOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 4-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.6816697
• LogD (pH = 7.4): 1.116581
• Log P: 2.9437006
• Molar Refractivity: 122.3374 cm^3
• Polarizability: 48.40258 Å^3
• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.01
• LOG S: -0.32
• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 5