4-[(2-methylpyridin-3-yl)oxy]-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 695382
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cccs1)Oc1cccnc1C
• InChI: InChI=1S/C17H18N2O4S/c1-12-13(4-2-8-18-12)23-17(16(21)22)6-9-19(10-7-17)15(20)14-5-3-11-24-14/h2-5,8,11H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: OFQAXCOYRXBEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(2-thienylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.693688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25534073
• LogD (pH = 7.4): -1.604729
• Log P: -0.11241089
• 摩尔折射率: 88.3629 cm^3
• 极化性: 33.89269 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.27
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4