2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 428706
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: c12nc(CC(=O)N3CC(N4CCN(c5c(OC)cccc5)CC4)CCC3)cn1ccs2
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C23H29N5O2S/c1-30-21-7-3-2-6-20(21)26-11-9-25(10-12-26)19-5-4-8-27(17-19)22(29)15-18-16-28-13-14-31-23(28)24-18/h2-3,6-7,13-14,16,19H,4-5,8-12,15,17H2,1H3
• InChIKey: DAHPYPBXFHVYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 6-(2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.63678956
• LogD (pH = 7.4): 2.2309632
• Log P: 2.5220366
• Molar Refractivity: 134.3057 cm^3
• Polarizability: 46.767647 Å^3
• Polar Surface Area: 53.32 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: 3.08
• LOG S: -3.58
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4