1-benzyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase ID: 526761
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(Cc2ccccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)Cc1ccccc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C23H29N5OS/c29-22(27-9-5-2-6-10-27)21-20(28-15-16-30-23(28)24-21)18-26-13-11-25(12-14-26)17-19-7-3-1-4-8-19/h1,3-4,7-8,15-16H,2,5-6,9-14,17-18H2
• InChIKey: BUANLNQOOJCALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-benzyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• Synonyms: 5-[(4-benzyl-1-piperazinyl)methyl]-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4341725
• LogD (pH = 7.4): 2.1758466
• Log P: 2.7604501
• Molar Refractivity: 133.2371 cm^3
• Polarizability: 46.253754 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -2.13
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5