ethyl 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 362545
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)NCC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C17H27N5O3/c1-2-25-16(23)11-18-17(24)21-9-7-14(8-10-21)22-12-15(19-20-22)13-5-3-4-6-13/h12-14H,2-11H2,1H3,(H,18,24)
• InChIKey: SBGLJEASSJQOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carbonylamino]acetate
• 别名: ethyl ({[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 14.37134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9450462
• LogD (pH = 7.4): 0.94505
• Log P: 0.94505006
• 摩尔折射率: 103.4091 cm^3
• 极化性: 35.52991 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6