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

• ChemBase编号: 668758
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)c(occ1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccoc1C)Oc1cccnc1C
• InChI: InChI=1S/C18H20N2O5/c1-12-15(4-3-8-19-12)25-18(17(22)23)6-9-20(10-7-18)16(21)14-5-11-24-13(14)2/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: XOAJYOUABBJGAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6963854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82744044
• LogD (pH = 7.4): -2.1771402
• Log P: -0.6845349
• 摩尔折射率: 89.1361 cm^3
• 极化性: 33.86146 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4