1-(2-methyl-1,3-thiazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 548874
• Molecular Formular: C17H19N5OS2
• Molecular Mass: 373.49566
• Monoisotopic Mass: 373.10310225
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H19N5OS2/c1-12-20-15(10-25-12)17(23)22-5-2-3-13(7-22)16-18-4-6-21(16)8-14-9-24-11-19-14/h4,6,9-11,13H,2-3,5,7-8H2,1H3
• InChIKey: KEISQVMJFOTWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91650635
• LogD (pH = 7.4): 1.5317345
• Log P: 1.5575643
• Molar Refractivity: 97.4401 cm^3
• Polarizability: 36.804237 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.49
• LOG S: -2.81
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4