2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 319266
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5OS/c24-18(16-5-1-2-6-19-16)23-8-3-4-14(10-23)17-20-7-9-22(17)11-15-12-25-13-21-15/h1-2,5-7,9,12-14H,3-4,8,10-11H2
• InChIKey: KGPFOUPCPZMHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91696376
• LogD (pH = 7.4): 1.5322043
• Log P: 1.5580343
• Molar Refractivity: 95.6341 cm^3
• Polarizability: 36.306126 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: -0.26
• LOG S: -2.87
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4