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

• ChemBase编号: 556926
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1ccc(n2ncnc2)cc1
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNCc1ccc(cc1)n1ncnc1)(C)C
• InChI: InChI=1S/C20H29N5O2/c1-19(2,3)13-24-10-4-9-20(27,18(24)26)12-21-11-16-5-7-17(8-6-16)25-15-22-14-23-25/h5-8,14-15,21,27H,4,9-13H2,1-3H3
• InChIKey: PARFEOOMTFGDEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.45

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.452276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2463088
• LogD (pH = 7.4): 0.35582528
• Log P: 1.6752
• 摩尔折射率: 106.2276 cm^3
• 极化性: 41.240993 Å^3
• 极化表面积: 83.28 Å^2