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

• ChemBase ID: 830572
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)N(CCC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H29N5OS/c1-3-5-17-23-16(13-27-17)19(26)24-11-7-20(8-12-24)18-15(21-14-22-18)6-10-25(20)9-4-2/h13-14H,3-12H2,1-2H3,(H,21,22)
• InChIKey: IXLHBACEXIUPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-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-propyl-1'-(2-propyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-propyl-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: 12.955414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.038353723
• LogD (pH = 7.4): 1.4956032
• Log P: 2.1369975
• Molar Refractivity: 108.541 cm^3
• Polarizability: 41.2205 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.4
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5