3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 381832
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)scc2c1CCCC2
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1scc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H25NO4S/c1-23-10-8-18(17(21)22)7-4-9-19(12-18)16(20)15-14-6-3-2-5-13(14)11-24-15/h11H,2-10,12H2,1H3,(H,21,22)
• InChIKey: QCZWECNQEHWGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6566153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.171725
• LogD (pH = 7.4): 0.3940768
• Log P: 3.0724227
• 摩尔折射率: 93.3117 cm^3
• 极化性: 35.42205 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: 2.65
• LOG S: -4.03
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5