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

• ChemBase编号: 623250
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: C(=O)(c1cscc1)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cscc1)Oc1cccnc1C
• InChI: InChI=1S/C17H18N2O4S/c1-12-14(3-2-7-18-12)23-17(16(21)22)5-8-19(9-6-17)15(20)13-4-10-24-11-13/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,21,22)
• InChIKey: VTZXYLWUXHYPSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7003505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38536465
• LogD (pH = 7.4): -1.7355236
• Log P: -0.24249554
• 摩尔折射率: 88.5788 cm^3
• 极化性: 33.887383 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: 1.61
• LOG S: -3.1
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4