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

• ChemBase ID: 692243
• Molecular Formular: C18H19FN4S
• Molecular Mass: 342.4336632
• Monoisotopic Mass: 342.13144585
• SMILES: c12c(nsn1)ccc(c2)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H19FN4S/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: FYDPQOHXTBQSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2,1,3-benzothiadiazole
• Synonyms: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8394308
• LogD (pH = 7.4): 3.451308
• Log P: 3.7725663
• Molar Refractivity: 95.9622 cm^3
• Polarizability: 37.401146 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -2.63
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4