1-(dimethyl-1,3-thiazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 503127
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(nc(s1)C)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C14H20N2O3S/c1-4-14(13(18)19)6-5-7-16(8-14)12(17)11-9(2)15-10(3)20-11/h4-8H2,1-3H3,(H,18,19)
• InChIKey: CCVDZYUBZRTXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-ethylpiperidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.89
• LOG S: -2.12
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.4439452
• LogD (pH = 7.4): -1.3167588
• Log P: 1.5465064
• 摩尔折射率: 76.2844 cm^3
• 极化性: 29.085285 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.43522
• 质子受体: 4
• 质子供体: 1