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

• ChemBase编号: 457996
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)NCC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C18H29N5O3/c1-2-26-17(24)12-19-18(25)22-10-8-15(9-11-22)23-13-16(20-21-23)14-6-4-3-5-7-14/h13-15H,2-12H2,1H3,(H,19,25)
• InChIKey: NSSSFHJKBMPLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidine-1-carbonylamino]acetate
• 别名: ethyl ({[4-(4-cyclohexyl-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): 1.3896148
• LogD (pH = 7.4): 1.3896186
• Log P: 1.3896188
• 摩尔折射率: 108.0101 cm^3
• 极化性: 37.360878 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: 2.09
• LOG S: -3.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6