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

• ChemBase编号: 325639
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: C1(C(=O)N(CCC1)C)(CN(Cc1nc(sc1)c1sccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H21N3O2S2/c1-18(11-16(21)6-4-7-19(2)15(16)20)9-12-10-23-14(17-12)13-5-3-8-22-13/h3,5,8,10,21H,4,6-7,9,11H2,1-2H3
• InChIKey: BWVDQAIKXJBGOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20840569
• LogD (pH = 7.4): 1.3300291
• Log P: 1.5788281
• 摩尔折射率: 102.5219 cm^3
• 极化性: 36.2796 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.08
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5