1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 731967
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)nsn3)nc[nH]2
• InChI: InChI=1S/C18H22N6S/c1-23-7-4-15-17(20-12-19-15)18(23)5-8-24(9-6-18)11-13-2-3-14-16(10-13)22-25-21-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)
• InChIKey: WAQMNUJWGVVNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2413995
• LogD (pH = 7.4): 0.59474355
• Log P: 1.731888
• Molar Refractivity: 100.9167 cm^3
• Polarizability: 39.284393 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.82
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2