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

• ChemBase ID: 460312
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C18H25N5OS/c1-3-4-15-21-14(11-25-15)17(24)23-9-6-18(7-10-23)16-13(19-12-20-16)5-8-22(18)2/h11-12H,3-10H2,1-2H3,(H,19,20)
• InChIKey: GBYWEADDABPMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.55
• LOG S: -2.28
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.4061227
• LogD (pH = 7.4): 0.95731115
• Log P: 1.2576671
• Molar Refractivity: 99.2684 cm^3
• Polarizability: 37.548054 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.95562
• H Acceptors: 4