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

• ChemBase ID: 727342
• Molecular Formular: C21H26N6OS
• Molecular Mass: 410.53574
• Monoisotopic Mass: 410.18888048
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ccncc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ccncc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C21H26N6OS/c28-20(26-8-2-1-3-9-26)19-18(27-14-15-29-21(27)23-19)16-24-10-12-25(13-11-24)17-4-6-22-7-5-17/h4-7,14-15H,1-3,8-13,16H2
• InChIKey: ATQJWORSYUIYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.04176691
• LogD (pH = 7.4): 0.8485896
• Log P: 1.7094249
• Molar Refractivity: 126.9661 cm^3
• Polarizability: 43.144295 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.19
• LOG S: -3.12
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 4