ethyl 4-({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 337575
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nc(cs1)CNC1CCN(C(=O)OCC)CC1)c1nccnc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1csc(n1)c1nccnc1
• InChI: InChI=1S/C16H21N5O2S/c1-2-23-16(22)21-7-3-12(4-8-21)19-9-13-11-24-15(20-13)14-10-17-5-6-18-14/h5-6,10-12,19H,2-4,7-9H2,1H3
• InChIKey: ZGQAHAIRPWHGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2126064
• LogD (pH = 7.4): -0.5004965
• Log P: 0.47693458
• 摩尔折射率: 100.5025 cm^3
• 极化性: 35.907307 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.26
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6