2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 851360
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)C(=O)N)CC=C(C)C
• InChI: InChI=1S/C15H23N3O2S/c1-11(2)4-6-15(10-19)5-3-7-18(9-15)14-17-12(8-21-14)13(16)20/h4,8,19H,3,5-7,9-10H2,1-2H3,(H2,16,20)
• InChIKey: KNIRTXPZRWZDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1885362
• LogD (pH = 7.4): 2.1885374
• Log P: 2.1885374
• 摩尔折射率: 85.8627 cm^3
• 极化性: 32.024036 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.24
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5