1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 789234
• 分子式: C19H21FN4O2S
• 平均质量: 388.4590432
• 单一同位素质量: 388.13692515
• SMILES: c12nc(cn1ccs2)CNCC1(C(=O)N(Cc2ccc(F)cc2)CCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1cn2c(n1)scc2
• InChI: InChI=1S/C19H21FN4O2S/c20-15-4-2-14(3-5-15)11-23-7-1-6-19(26,17(23)25)13-21-10-16-12-24-8-9-27-18(24)22-16/h2-5,8-9,12,21,26H,1,6-7,10-11,13H2
• InChIKey: ILBHCPRMGPKVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6176384
• LogD (pH = 7.4): 1.0318834
• Log P: 1.422249
• 摩尔折射率: 112.3107 cm^3
• 极化性: 38.640755 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.12
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 6