2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

• ChemBase编号: 629236
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)OCC(C)(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)OCC(C)(C)C)nn(c1=O)C
• InChI: InChI=1S/C17H30N4O3/c1-6-21-14(18-19(5)15(21)22)11-13-7-9-20(10-8-13)16(23)24-12-17(2,3)4/h13H,6-12H2,1-5H3
• InChIKey: XGJOANRDCKEEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
• 别名: 2,2-dimethylpropyl 4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3880184
• LogD (pH = 7.4): 2.3880184
• Log P: 2.3880184
• 摩尔折射率: 92.0461 cm^3
• 极化性: 35.594246 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.25
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6