1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 577204
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: c1(nc(cs1)CO)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C15H22N2O3S/c1-11(2)4-6-15(13(19)20)5-3-7-17(10-15)14-16-12(8-18)9-21-14/h4,9,18H,3,5-8,10H2,1-2H3,(H,19,20)
• InChIKey: HARCSBIEQHNKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6504827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8267871
• LogD (pH = 7.4): 0.050076533
• Log P: 2.7386327
• 摩尔折射率: 83.3925 cm^3
• 极化性: 31.544401 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.5
• LOG S: -2.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5