1-(2,2-dimethylpropyl)-3-hydroxy-3-({[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 331374
• 分子式: C15H27N5O3
• 平均质量: 325.40658
• 单一同位素质量: 325.21138975
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNCCc1n[nH]c(=O)[nH]1)(C)C
• InChI: InChI=1S/C15H27N5O3/c1-14(2,3)10-20-8-4-6-15(23,12(20)21)9-16-7-5-11-17-13(22)19-18-11/h16,23H,4-10H2,1-3H3,(H2,17,18,19,22)
• InChIKey: GMHOPEVJBHACFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.818806
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.7845504
• LogD (pH = 7.4): -1.1098422
• Log P: -0.69926494
• 摩尔折射率: 85.3851 cm^3
• 极化性: 33.388916 Å^3
• 极化表面积: 106.06 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: 4
• Log P: -1.12
• LOG S: -1.93
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 7