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

• ChemBase编号: 563590
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: c1(ncnn1CC)C(NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1ncnn1CC)C
• InChI: InChI=1S/C14H25N5O2/c1-4-19-13(15-10-16-19)11(3)17-12-6-8-18(9-7-12)14(20)21-5-2/h10-12,17H,4-9H2,1-3H3
• InChIKey: FXMFTDAQOPUMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.000614 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7841622
• LogD (pH = 7.4): -0.06817229
• Log P: 0.50147325
• 摩尔折射率: 92.0475 cm^3

Provided by Chembridge

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.02