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

• ChemBase编号: 463129
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1nccs1
• InChI: InChI=1S/C16H27N3O2S/c1-15(2,3)11-19-8-5-6-16(21,14(19)20)12-18(4)10-13-17-7-9-22-13/h7,9,21H,5-6,8,10-12H2,1-4H3
• InChIKey: CRBPHFHVMAJWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20779057
• LogD (pH = 7.4): 1.2168068
• Log P: 1.3909084
• 摩尔折射率: 88.5219 cm^3
• 极化性: 34.686195 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.07
• LOG S: -1.19
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6