5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzothiadiazole

• ChemBase ID: 372363
• Molecular Formular: C18H23N5S
• Molecular Mass: 341.47372
• Monoisotopic Mass: 341.16741676
• SMILES: c12c(nsn1)ccc(c2)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H23N5S/c1-14-19-8-11-22(14)10-7-16-4-2-3-9-23(16)13-15-5-6-17-18(12-15)21-24-20-17/h5-6,8,11-12,16H,2-4,7,9-10,13H2,1H3
• InChIKey: DTDLCROHEGEJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2,1,3-benzothiadiazole
• Synonyms: 5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5694272
• LogD (pH = 7.4): 1.7677708
• Log P: 3.0583563
• Molar Refractivity: 98.1419 cm^3
• Polarizability: 38.413006 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -2.75
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5