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

• ChemBase编号: 409597
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C16H27N3O2S/c1-12-18-13(9-22-12)8-17-10-16(21)6-5-7-19(14(16)20)11-15(2,3)4/h9,17,21H,5-8,10-11H2,1-4H3
• InChIKey: WKFYUSKFEYPLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6646251
• LogD (pH = 7.4): 0.87963873
• Log P: 1.1392306
• 摩尔折射率: 87.8187 cm^3
• 极化性: 34.603764 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.03
• LOG S: -2.72
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6