1-[(3-fluorophenyl)methyl]-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine

• ChemBase编号: 782853
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H19FN4OS/c1-13-16(23-9-10-25-18(23)20-13)17(24)22-7-5-21(6-8-22)12-14-3-2-4-15(19)11-14/h2-4,9-11H,5-8,12H2,1H3
• InChIKey: PPBRRARLWWOVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine
• 别名: 5-{[4-(3-fluorobenzyl)piperazin-1-yl]carbonyl}-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1771735
• LogD (pH = 7.4): 1.8367018
• Log P: 1.856909
• 摩尔折射率: 107.7323 cm^3
• 极化性: 35.87986 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3