4-(2-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 784228
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)c(occ1)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)c1ccoc1C)C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-13-14(7-12-25-13)17(21)20-10-8-19(9-11-20,18(22)23)26-16-6-4-3-5-15(16)24-2/h3-7,12H,8-11H2,1-2H3,(H,22,23)
• InChIKey: OPLVUWNIBUYRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(2-methyl-3-furoyl)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8149786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12398276
• LogD (pH = 7.4): -1.4437256
• Log P: 1.8117155
• 摩尔折射率: 93.1647 cm^3
• 极化性: 35.508327 Å^3
• 极化表面积: 89.21 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 5