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

• ChemBase ID: 463265
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1nc(sc1)CCC)CC2
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H27N5O2S/c1-3-5-16-23-15(12-28-16)19(27)24-10-7-20(8-11-24)18-14(21-13-22-18)6-9-25(20)17(26)4-2/h12-13H,3-11H2,1-2H3,(H,21,22)
• InChIKey: UXBGSAXZJSRGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7305401
• LogD (pH = 7.4): 1.1730028
• Log P: 1.1850972
• Molar Refractivity: 108.1665 cm^3
• Polarizability: 41.021095 Å^3
• Polar Surface Area: 82.19 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: 0.63
• LOG S: -2.66
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4