5-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 455531
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c12c(non1)ccc(c2)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H19ClN4O/c19-16-3-1-2-14(10-16)12-22-6-8-23(9-7-22)13-15-4-5-17-18(11-15)21-24-20-17/h1-5,10-11H,6-9,12-13H2
• InChIKey: UETGJWGFXLFSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 5-{[4-(3-chlorobenzyl)-1-piperazinyl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3162754
• LogD (pH = 7.4): 3.0036354
• Log P: 3.4403026
• Molar Refractivity: 96.145 cm^3
• Polarizability: 37.79437 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -2.84
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4