4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 726584
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c12c(CN3CCN(CC3)C3CCNC3)cccc1non2
• Canonical SMILES: C1NCC(C1)N1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C15H21N5O/c1-2-12(15-14(3-1)17-21-18-15)11-19-6-8-20(9-7-19)13-4-5-16-10-13/h1-3,13,16H,4-11H2
• InChIKey: RFAUXDHTYGLWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.8048315
• LogD (pH = 7.4): -2.8415928
• Log P: 0.6955833
• Molar Refractivity: 82.0186 cm^3
• Polarizability: 32.668415 Å^3
• Polar Surface Area: 57.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -0.21
• Polar Surface Area: 57.43 Å^2
• Rotatable Bonds: 3