4-(1-benzyl-1H-imidazol-2-yl)-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 756971
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncsc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cscn1)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H20N4OS/c24-19(17-13-25-14-21-17)22-9-6-16(7-10-22)18-20-8-11-23(18)12-15-4-2-1-3-5-15/h1-5,8,11,13-14,16H,6-7,9-10,12H2
• InChIKey: XDLYUYLSHISZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-(1,3-thiazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.07

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8770466
• LogD (pH = 7.4): 2.51019
• Log P: 2.5383275
• Molar Refractivity: 98.4672 cm^3
• Polarizability: 37.198524 Å^3
• Polar Surface Area: 51.02 Å^2