3-(4-methyl-1,3-thiazol-5-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 390741
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCc1scnc1C
• InChI: InChI=1S/C18H25N5OS/c1-13-15(25-12-21-13)3-4-16(24)23-9-6-18(7-10-23)17-14(19-11-20-17)5-8-22(18)2/h11-12H,3-10H2,1-2H3,(H,19,20)
• InChIKey: NWKXTIVPRLBGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 5-methyl-1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4653476
• LogD (pH = 7.4): -0.058997326
• Log P: 0.2921911
• Molar Refractivity: 99.1538 cm^3
• Polarizability: 37.74305 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.5
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3