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

• ChemBase编号: 770424
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H26N4O2S/c17-15(22)14-11-23-16(18-14)19-7-8-20(13(10-19)6-9-21)12-4-2-1-3-5-12/h11-13,21H,1-10H2,(H2,17,22)
• InChIKey: OSGPJRCOWZCDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-cyclohexyl-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): -0.9605041
• LogD (pH = 7.4): 0.8123237
• Log P: 1.736838
• 摩尔折射率: 91.7669 cm^3
• 极化性: 34.916363 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.2
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5