3-({2-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 502078
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2ncsc2)CCC1
• Canonical SMILES: O=C(c1cscn1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H19N5OS/c24-18(16-12-25-13-21-16)23-7-2-4-15(11-23)17-20-6-8-22(17)10-14-3-1-5-19-9-14/h1,3,5-6,8-9,12-13,15H,2,4,7,10-11H2
• InChIKey: FGPGLDGAWBKEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 0.07
• LOG S: -1.85
• Polar Surface Area: 63.91 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6617423
• LogD (pH = 7.4): 1.4473323
• Log P: 1.4765625
• Molar Refractivity: 96.1563 cm^3
• Polarizability: 36.319584 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4