1-[1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 385940
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1sc(nn1)CCC)CC2
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C18H26N6OS/c1-3-5-14-21-22-17(26-14)23-10-7-18(8-11-23)16-13(19-12-20-16)6-9-24(18)15(25)4-2/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: WYWVVWHEWDFJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(5-propyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 5-propionyl-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95522845
• LogD (pH = 7.4): 1.397707
• Log P: 1.4098016
• Molar Refractivity: 103.6914 cm^3
• Polarizability: 38.436653 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.96
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4