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

• ChemBase ID: 454605
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5OS/c24-18(14-3-1-5-19-9-14)23-7-2-4-15(10-23)17-20-6-8-22(17)11-16-12-25-13-21-16/h1,3,5-6,8-9,12-13,15H,2,4,7,10-11H2
• InChIKey: JUKNJKVLXQVSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-({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): 0.5261856
• LogD (pH = 7.4): 1.1462915
• Log P: 1.172184
• Molar Refractivity: 96.0061 cm^3
• Polarizability: 36.301277 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: -0.54
• LOG S: -2.63
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4