1-(piperidin-1-yl)-2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 711025
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-2-6-16-19-15(14-25-16)18(24)22-11-9-20(10-12-22)13-17(23)21-7-4-3-5-8-21/h14H,2-13H2,1H3
• InChIKey: OAQUFNKPPLRZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-(2-oxo-2-piperidin-1-ylethyl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1243947
• LogD (pH = 7.4): 1.3951106
• Log P: 1.3999292
• 摩尔折射率: 99.3271 cm^3
• 极化性: 37.966312 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5