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

• ChemBase ID: 633371
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c12c(nsn1)ccc(c2)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H29N5OS/c1-29-23-7-3-2-6-22(23)28-13-11-27(12-14-28)19-5-4-10-26(17-19)16-18-8-9-20-21(15-18)25-30-24-20/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3
• InChIKey: QNWVDPVAHZYNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2201629
• LogD (pH = 7.4): 3.026126
• Log P: 4.1230493
• Molar Refractivity: 123.3252 cm^3
• Polarizability: 48.061596 Å^3
• Polar Surface Area: 44.73 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: 3.62
• LOG S: -2.7
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4