ethyl 4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 820064
• 分子式: C12H21N5O2S
• 平均质量: 299.39244
• 单一同位素质量: 299.14159594
• SMILES: n1c([nH]nc1)SCCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H21N5O2S/c1-2-19-12(18)17-6-3-10(4-7-17)13-5-8-20-11-14-9-15-16-11/h9-10,13H,2-8H2,1H3,(H,14,15,16)
• InChIKey: NKACWMQISXIKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 7.2166677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5001242
• LogD (pH = 7.4): -1.3565419
• Log P: -1.2083374
• 摩尔折射率: 80.1738 cm^3
• 极化性: 30.488924 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.27
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7