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

• ChemBase编号: 536510
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(nc(sc1)NC)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N5O2S/c1-17-16-18-13(12-24-16)15(23)21-9-7-19(8-10-21)11-14(22)20-5-3-2-4-6-20/h12H,2-11H2,1H3,(H,17,18)
• InChIKey: QJIBNINBDWDUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-4-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.207918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0024752978
• LogD (pH = 7.4): 0.28371325
• Log P: 0.28878802
• 摩尔折射率: 95.3256 cm^3
• 极化性: 35.529747 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.82
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4