2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 587980
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H20N4O2S2/c16-14(21)13-10-23-15(17-13)19-4-3-18(12(8-19)1-5-20)7-11-2-6-22-9-11/h2,6,9-10,12,20H,1,3-5,7-8H2,(H2,16,21)
• InChIKey: XJAFETQGQYBWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-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): -0.16140985
• LogD (pH = 7.4): 1.2666237
• Log P: 1.4424825
• 摩尔折射率: 92.4711 cm^3
• 极化性: 34.72203 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: -0.58
• LOG S: -2.58
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6