3-(2-methoxyethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 568350
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)cc(sc1)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1csc(c1)C)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-11-8-12(9-21-11)13(17)16-6-3-4-15(10-16,14(18)19)5-7-20-2/h8-9H,3-7,10H2,1-2H3,(H,18,19)
• InChIKey: YWTVJNZQEVDZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[(5-methyl-3-thienyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.616808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1979672
• LogD (pH = 7.4): -0.5786718
• Log P: 2.13359
• 摩尔折射率: 81.1017 cm^3
• 极化性: 30.72751 Å^3
• 极化表面积: 66.84 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: 1.22
• LOG S: -2.51
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5