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

• ChemBase编号: 858316
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: C1(C(=O)N(CCC1)C)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)C)Cc1nccs1
• InChI: InChI=1S/C12H19N3O2S/c1-14(8-10-13-5-7-18-10)9-12(17)4-3-6-15(2)11(12)16/h5,7,17H,3-4,6,8-9H2,1-2H3
• InChIKey: AZHKATKTYITDAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8301022
• LogD (pH = 7.4): -0.40549973
• Log P: -0.23139569
• 摩尔折射率: 70.3796 cm^3
• 极化性: 27.35031 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4