2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 739259
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H21FN4O2S/c18-14-4-2-1-3-12(14)9-21-6-7-22(10-13(21)5-8-23)17-20-15(11-25-17)16(19)24/h1-4,11,13,23H,5-10H2,(H2,19,24)
• InChIKey: KTEBNBXWUFDWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6869011
• LogD (pH = 7.4): 1.7428665
• Log P: 1.8047425
• 摩尔折射率: 95.5817 cm^3
• 极化性: 35.731342 Å^3
• 极化表面积: 82.69 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: -0.21
• LOG S: -2.99
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6