4-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 630835
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c12c(CN3CCC(CCn4nccc4)CC3)cccc1non2
• Canonical SMILES: c1cc(CN2CCC(CC2)CCn2cccn2)c2c(c1)non2
• InChI: InChI=1S/C17H21N5O/c1-3-15(17-16(4-1)19-23-20-17)13-21-10-5-14(6-11-21)7-12-22-9-2-8-18-22/h1-4,8-9,14H,5-7,10-13H2
• InChIKey: XBSBUBWYICYEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8357302
• LogD (pH = 7.4): 0.78830177
• Log P: 2.3296235
• Molar Refractivity: 100.5979 cm^3
• Polarizability: 34.82086 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -2.28
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5