{2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 667147
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(cs1)CO)CC2
• Canonical SMILES: OCc1csc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C18H27N5OS/c1-13(2)9-23-6-3-15-16(20-12-19-15)18(23)4-7-22(8-5-18)17-21-14(10-24)11-25-17/h11-13,24H,3-10H2,1-2H3,(H,19,20)
• InChIKey: SDKMKAGQKSFTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: [2-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-1,3-thiazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.917077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5578575
• LogD (pH = 7.4): 0.9852131
• Log P: 1.6563742
• Molar Refractivity: 101.0398 cm^3
• Polarizability: 38.362045 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.42
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4